<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Holbrook, Madisen</style></author><author><style face="normal" font="default" size="100%">Yuxuan Chen</style></author><author><style face="normal" font="default" size="100%">Hyunsue Kim</style></author><author><style face="normal" font="default" size="100%">Lisa Frammolino</style></author><author><style face="normal" font="default" size="100%">Liu, Mengke</style></author><author><style face="normal" font="default" size="100%">Pan, Chi-Ruei</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Chengdong Zhang</style></author><author><style face="normal" font="default" size="100%">Shih, Chih-Kang</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Creating a Nanoscale Lateral Junction in a Semiconductor Monolayer with a Large Built-in Potential</style></title><secondary-title><style face="normal" font="default" size="100%">ACS NANO</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2023</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://doi.org/10.1021/acsnano.3c01082</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">17</style></volume><pages><style face="normal" font="default" size="100%">6966-6972</style></pages><abstract><style face="normal" font="default" size="100%">&lt;p&gt;n/a&lt;/p&gt;
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</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Hlevyack, Joseph A.</style></author><author><style face="normal" font="default" size="100%">Chan, Yang-Hao</style></author><author><style face="normal" font="default" size="100%">Lin, Meng-Kai</style></author><author><style face="normal" font="default" size="100%">He, Tao</style></author><author><style face="normal" font="default" size="100%">Peng, Wei-Hsiang</style></author><author><style face="normal" font="default" size="100%">Royal, Ellen C</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Chiang, T. -C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Emergence of topological and trivial interface states in VSe2 films coupled to Bi2Se3</style></title><secondary-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2022</style></year><pub-dates><date><style  face="normal" font="default" size="100%">May</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://link.aps.org/doi/10.1103/PhysRevB.105.195119</style></url></web-urls></urls><publisher><style face="normal" font="default" size="100%">American Physical Society</style></publisher><volume><style face="normal" font="default" size="100%">105</style></volume><pages><style face="normal" font="default" size="100%">195119</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;n/a&lt;/p&gt;
</style></abstract><notes><style face="normal" font="default" size="100%">&lt;p&gt;n/a&lt;/p&gt;
</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chen, Feng-Wu</style></author><author><style face="normal" font="default" size="100%">Lue, Ning-Yuan</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Wu, Yu-Shu G.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">All-electrical valley filtering in graphene systems. I. A path to integrated electro-valleytronics</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Applied Physics</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2022</style></year><pub-dates><date><style  face="normal" font="default" size="100%">10</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://doi.org/10.1063/5.0114386</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">16</style></number><volume><style face="normal" font="default" size="100%">132</style></volume><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;{Probing and controlling the valley degree of freedom in graphene systems by transport measurements has been a major challenge to fully exploit the unique properties of this two-dimensional material. In this theoretical work, we show that this goal can be achieved by a quantum-wire geometry made of gapped graphene that acts as a valley filter with the following favorable features: (i) all electrical gate control, (ii) electrically switchable valley polarity, (iii) robustness against configuration fluctuation, and (iv) potential for room temperature operation. This valley filtering is accomplished by a combination of gap opening in either bilayer graphene with a vertical electrical field or single layer graphene on h-BN, valley splitting with a horizontal electric field, and intervalley mixing by defect scattering. In addition to functioning as a building block for valleytronics, the proposed configuration makes it possible to convert signals between electrical and valleytronic forms, thus allowing for the integration of electronic and valleytronic components for the realization of electro-valleytronics.}&lt;/p&gt;
</style></abstract><notes><style face="normal" font="default" size="100%">&lt;p&gt;164303&lt;/p&gt;
</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">P. Chen</style></author><author><style face="normal" font="default" size="100%">Chan, Y. -H.</style></author><author><style face="normal" font="default" size="100%">R.-Y. Liu</style></author><author><style face="normal" font="default" size="100%">Zhang, H. -T.</style></author><author><style face="normal" font="default" size="100%">Gao, Q</style></author><author><style face="normal" font="default" size="100%">Fedorov, A. -V.</style></author><author><style face="normal" font="default" size="100%">M.-Y. Chou</style></author><author><style face="normal" font="default" size="100%">Chiang, T. -C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Dimensional crossover and symmetry transformation of charge density waves in VSe2</style></title><secondary-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2022</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://doi.org/10.1103/PhysRevB.105.L161404</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">105</style></volume><pages><style face="normal" font="default" size="100%">161404</style></pages><abstract><style face="normal" font="default" size="100%">&lt;p&gt;n/a&lt;/p&gt;
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</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Hlevyack, Joseph A.</style></author><author><style face="normal" font="default" size="100%">Chan, Yang-Hao</style></author><author><style face="normal" font="default" size="100%">Lin, Meng-Kai</style></author><author><style face="normal" font="default" size="100%">He, Tao</style></author><author><style face="normal" font="default" size="100%">Peng, Wei-Hsiang</style></author><author><style face="normal" font="default" size="100%">Royal, Ellen C</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Chiang, T. -C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Emergence of topological and trivial interface states in VSe2 films coupled to Bi2Se3</style></title><secondary-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2022</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://doi.org/10.1103/PhysRevB.105.195119</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">105</style></volume><pages><style face="normal" font="default" size="100%">195119</style></pages><abstract><style face="normal" font="default" size="100%">&lt;p&gt;n/a&lt;/p&gt;
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</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Hsu, Wei-Ting</style></author><author><style face="normal" font="default" size="100%">Quan, Jiamin</style></author><author><style face="normal" font="default" size="100%">Pan, Chi-Ruei</style></author><author><style face="normal" font="default" size="100%">Chen, Peng-Jen</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Chang, Wen-Hao</style></author><author><style face="normal" font="default" size="100%">MacDonald, Allan H.</style></author><author><style face="normal" font="default" size="100%">Li, Xiaoqin</style></author><author><style face="normal" font="default" size="100%">Lin, Jung-Fu</style></author><author><style face="normal" font="default" size="100%">Shih, Chih-Kang*</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Quantitative determination of interlayer electronic coupling at various critical points in bilayer MoS2</style></title><secondary-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2022</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://doi.org/10.1103/PhysRevB.106.125302</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">106</style></volume><pages><style face="normal" font="default" size="100%">125302</style></pages><abstract><style face="normal" font="default" size="100%">&lt;p&gt;n/a&lt;/p&gt;
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</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wang, Jing</style></author><author><style face="normal" font="default" size="100%">Zhuo, Keenan</style></author><author><style face="normal" font="default" size="100%">Gao, Jianping</style></author><author><style face="normal" font="default" size="100%">Landman, Uzi</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Mechanism for anisotropic diffusion of liquid-like Cu atoms in hexagonal beta-Cu2S</style></title><secondary-title><style face="normal" font="default" size="100%">Phys. Rev. Materials</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2021</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jul</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://link.aps.org/doi/10.1103/PhysRevMaterials.5.073603</style></url></web-urls></urls><publisher><style face="normal" font="default" size="100%">American Physical Society</style></publisher><volume><style face="normal" font="default" size="100%">5</style></volume><pages><style face="normal" font="default" size="100%">073603</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;n/a&lt;/p&gt;
</style></abstract><notes><style face="normal" font="default" size="100%">&lt;p&gt;n/a&lt;/p&gt;
</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Lin, Meng-Kai</style></author><author><style face="normal" font="default" size="100%">He, Tao</style></author><author><style face="normal" font="default" size="100%">Hlevyack, Joseph A.</style></author><author><style face="normal" font="default" size="100%">Peng Chen</style></author><author><style face="normal" font="default" size="100%">Sung-Kwan Mo</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Chiang, T. -C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Coherent Electronic Band Structure of TiTe2/TiSe2 Moiré Bilayer</style></title><secondary-title><style face="normal" font="default" size="100%">ACS Nano</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2021</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://doi.org/10.1021/acsnano.0c10352</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">2</style></number><volume><style face="normal" font="default" size="100%">15</style></volume><pages><style face="normal" font="default" size="100%">3359-3364</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><notes><style face="normal" font="default" size="100%">&lt;p&gt;PMID: 33570920&lt;/p&gt;
</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Siao, Ming-Deng</style></author><author><style face="normal" font="default" size="100%">Lin, Yung-Chang</style></author><author><style face="normal" font="default" size="100%">He, Tao</style></author><author><style face="normal" font="default" size="100%">Tsai, Meng-Yu</style></author><author><style face="normal" font="default" size="100%">Lee, Kuei-Yi</style></author><author><style face="normal" font="default" size="100%">Chang, Shou-Yi</style></author><author><style face="normal" font="default" size="100%">Lin, Kuang-I</style></author><author><style face="normal" font="default" size="100%">Lin, Yen-Fu</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Suenaga, Kazu</style></author><author><style face="normal" font="default" size="100%">Chiu, Po-Wen</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Embedment of Multiple Transition Metal Impurities into WS2 Monolayer for Bandstructure Modulation</style></title><secondary-title><style face="normal" font="default" size="100%">Small</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">chemical vapor deposition</style></keyword><keyword><style  face="normal" font="default" size="100%">doping</style></keyword><keyword><style  face="normal" font="default" size="100%">memory</style></keyword><keyword><style  face="normal" font="default" size="100%">Transition metal dichalcogenides</style></keyword><keyword><style  face="normal" font="default" size="100%">WS2</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2021</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202007171</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">17</style></number><volume><style face="normal" font="default" size="100%">17</style></volume><pages><style face="normal" font="default" size="100%">2007171</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Abstract Band structure by design in 2D layered semiconductors is highly desirable, with the goal to acquire the electronic properties of interest through the engineering of chemical composition, structure, defect, stacking, or doping. For atomically thin transition metal dichalcogenides, substitutional doping with more than one single type of transition metals is the task for which no feasible approach is proposed. Here, the growth of WS2 monolayer is shown codoped with multiple kinds of transition metal impurities via chemical vapor deposition controlled in a diffusion-limited mode. Multielement embedment of Cr, Fe, Nb, and Mo into the host lattice is exemplified. Abundant impurity states thus generate in the bandgap of the resultant WS2 and provide a robust switch of charging/discharging states upon sweep of an electric filed. A profound memory window exists in the transfer curves of doped WS2 field-effect transistors, forming the basis of binary states for robust nonvolatile memory. The doping technique presented in this work brings one step closer to the rational design of 2D semiconductors with desired electronic properties.&lt;/p&gt;
</style></abstract><notes><style face="normal" font="default" size="100%">n/a</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Zhang, Hui</style></author><author><style face="normal" font="default" size="100%">Holbrook, Madisen</style></author><author><style face="normal" font="default" size="100%">Cheng, Fei</style></author><author><style face="normal" font="default" size="100%">Nam,Hyoungdo</style></author><author><style face="normal" font="default" size="100%">Liu, Mengke</style></author><author><style face="normal" font="default" size="100%">Pan, Chi-Ruei</style></author><author><style face="normal" font="default" size="100%">West, Damien</style></author><author><style face="normal" font="default" size="100%">Zhang, Shengbai</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Shih, Chih-Kang</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Epitaxial Growth of Two-Dimensional Insulator Monolayer Honeycomb BeO</style></title><secondary-title><style face="normal" font="default" size="100%">ACS Nano</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2021</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://doi.org/10.1021/acsnano.0c06596</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">2</style></number><volume><style face="normal" font="default" size="100%">15</style></volume><pages><style face="normal" font="default" size="100%">2497-2505</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><notes><style face="normal" font="default" size="100%">&lt;p&gt;PMID: 33481561&lt;/p&gt;
</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Pan, Chi-Ruei</style></author><author><style face="normal" font="default" size="100%">Lee, Woojoo</style></author><author><style face="normal" font="default" size="100%">Shih, Chih-Kang</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Coherently coupled quantum-well states in bimetallic Pb/Ag thin films</style></title><secondary-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2020</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Sep</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://link.aps.org/doi/10.1103/PhysRevB.102.115428</style></url></web-urls></urls><publisher><style face="normal" font="default" size="100%">American Physical Society</style></publisher><volume><style face="normal" font="default" size="100%">102</style></volume><pages><style face="normal" font="default" size="100%">115428</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><notes><style face="normal" font="default" size="100%">n/a</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Zhuo, Keenan</style></author><author><style face="normal" font="default" size="100%">Wang, Jing</style></author><author><style face="normal" font="default" size="100%">Gao, Jianping</style></author><author><style face="normal" font="default" size="100%">Landman, Uzi</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Liquidlike Cu atom diffusion in weakly ionic compounds Cu2S and Cu2Se</style></title><secondary-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2020</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Aug</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://link.aps.org/doi/10.1103/PhysRevB.102.064201</style></url></web-urls></urls><publisher><style face="normal" font="default" size="100%">American Physical Society</style></publisher><volume><style face="normal" font="default" size="100%">102</style></volume><pages><style face="normal" font="default" size="100%">064201</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;n/a&lt;/p&gt;
</style></abstract><notes><style face="normal" font="default" size="100%">&lt;p&gt;n/a&lt;/p&gt;
</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Lee, Woojoo</style></author><author><style face="normal" font="default" size="100%">Pan, Chi-Ruei</style></author><author><style face="normal" font="default" size="100%">Nam,Hyoungdo</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Shih, Chih-Kang</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Critical role of parallel momentum in quantum well state couplings in multi-stacked nanofilms: An angle resolved photoemission study</style></title><secondary-title><style face="normal" font="default" size="100%">AIP AdvancesAIP Advances</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2020</style></year><pub-dates><date><style  face="normal" font="default" size="100%">2020</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://doi.org/10.1063/5.0022706</style></url></web-urls></urls><publisher><style face="normal" font="default" size="100%">American Institute of Physics</style></publisher><volume><style face="normal" font="default" size="100%">10</style></volume><pages><style face="normal" font="default" size="100%">125211</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><issue><style face="normal" font="default" size="100%">12</style></issue><notes><style face="normal" font="default" size="100%">&lt;p&gt;doi: 10.1063/5.0022706&lt;/p&gt;
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Tsu-Lien</style></author><author><style face="normal" font="default" size="100%">Guan, Syu-You</style></author><author><style face="normal" font="default" size="100%">Chang, Chia-Seng</style></author><author><style face="normal" font="default" size="100%">Wu, Hsin-Jay</style></author><author><style face="normal" font="default" size="100%">Lee, Chi-Hung</style></author><author><style face="normal" font="default" size="100%">Li, Wen-Hsien</style></author><author><style face="normal" font="default" size="100%">Hermann, Raphael P.</style></author><author><style face="normal" font="default" size="100%">Chen, Yang-Yuan</style></author><author><style face="normal" font="default" size="100%">Rao, Apparao M.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Thermoelectric Figure-of-Merit of Fully Dense Single-Crystalline SnSe</style></title><secondary-title><style face="normal" font="default" size="100%">ACS Omega</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2019</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://doi.org/10.1021/acsomega.8b03323</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">3</style></number><volume><style face="normal" font="default" size="100%">4</style></volume><pages><style face="normal" font="default" size="100%">5442-5450</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><notes><style face="normal" font="default" size="100%">n/a</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Yeh, Chao-Hui</style></author><author><style face="normal" font="default" size="100%">Chen, Hsiang-Chieh</style></author><author><style face="normal" font="default" size="100%">Lin, Ho-Chun</style></author><author><style face="normal" font="default" size="100%">Lin, Yung-Chang</style></author><author><style face="normal" font="default" size="100%">Liang, Zheng-Yong</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Suenaga, Kazu</style></author><author><style face="normal" font="default" size="100%">Chiu, Po-Wen</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Ultrafast Monolayer In/Gr-WS2-Gr Hybrid Photodetectors with High Gain</style></title><secondary-title><style face="normal" font="default" size="100%">ACS Nano</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2019</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://doi.org/10.1021/acsnano.8b09032</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">3</style></number><volume><style face="normal" font="default" size="100%">13</style></volume><pages><style face="normal" font="default" size="100%">3269-3279</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><notes><style face="normal" font="default" size="100%">&lt;p&gt;PMID: 30790512&lt;/p&gt;
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</style></abstract><notes><style face="normal" font="default" size="100%">&lt;p&gt;n/a&lt;/p&gt;
</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Hsieh, Tzu-Chi</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Wu, Yu-Shu</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Electrical valley filtering in transition metal dichalcogenides</style></title><secondary-title><style face="normal" font="default" size="100%">Phys. Rev. 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Rev. B</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2018</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jan</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://link.aps.org/doi/10.1103/PhysRevB.97.035122</style></url></web-urls></urls><publisher><style face="normal" font="default" size="100%">American Physical Society</style></publisher><volume><style face="normal" font="default" size="100%">97</style></volume><pages><style face="normal" font="default" size="100%">035122</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><notes><style face="normal" font="default" size="100%">n/a</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">David Flötotto</style></author><author><style face="normal" font="default" size="100%">Bai, Yang</style></author><author><style face="normal" font="default" size="100%">Chan, Yang-Hao</style></author><author><style face="normal" font="default" size="100%">Peng Chen</style></author><author><style face="normal" font="default" size="100%">Xiaoxiong Wang</style></author><author><style face="normal" font="default" size="100%">Rossi, Paul</style></author><author><style face="normal" font="default" size="100%">Cai-Zhi Xu</style></author><author><style face="normal" font="default" size="100%">Zhang, Can</style></author><author><style face="normal" font="default" size="100%">Hlevyack, Joseph A.</style></author><author><style face="normal" font="default" size="100%">Denlinger, Jonathan D.</style></author><author><style face="normal" font="default" size="100%">Hong, Hawoong</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Mittemeijer, Eric J.</style></author><author><style face="normal" font="default" size="100%">Eckstein, James N.</style></author><author><style face="normal" font="default" size="100%">Tai-Chang Chiang</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">In Situ Strain Tuning of the Dirac Surface States in Bi2Se3 Films</style></title><secondary-title><style face="normal" font="default" size="100%">Nano LettersNano Letters</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2018</style></year><pub-dates><date><style  face="normal" font="default" size="100%">2018</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://doi.org/10.1021/acs.nanolett.8b02105</style></url></web-urls></urls><publisher><style face="normal" font="default" size="100%">American Chemical Society</style></publisher><volume><style face="normal" font="default" size="100%">18</style></volume><pages><style face="normal" font="default" size="100%">5628 - 5632</style></pages><isbn><style face="normal" font="default" size="100%">1530-6984</style></isbn><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><issue><style face="normal" font="default" size="100%">9</style></issue><notes><style face="normal" font="default" size="100%">&lt;p&gt;doi: 10.1021/acs.nanolett.8b02105&lt;/p&gt;
</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">P. Chen</style></author><author><style face="normal" font="default" size="100%">Pai, Woei Wu</style></author><author><style face="normal" font="default" size="100%">Chan, Y. -H.</style></author><author><style face="normal" font="default" size="100%">Sun, W.-L.</style></author><author><style face="normal" font="default" size="100%">Xu, C.-Z.</style></author><author><style face="normal" font="default" size="100%">Lin, D.-S.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Fedorov, A. -V.</style></author><author><style face="normal" font="default" size="100%">Chiang, T. -C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Large quantum-spin-Hall gap in single-layer 1T′ WSe2</style></title></titles><dates><year><style  face="normal" font="default" size="100%">2018</style></year><pub-dates><date><style  face="normal" font="default" size="100%">2018</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://doi.org/10.1038/s41467-018-04395-2</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">9</style></volume><pages><style face="normal" font="default" size="100%">2003</style></pages><isbn><style face="normal" font="default" size="100%">2041-1723</style></isbn><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Two-dimensional (2D) topological insulators (TIs) are promising platforms for low-dissipation spintronic devices based on the quantum-spin-Hall (QSH) effect, but experimental realization of such systems with a large band gap suitable for room-temperature applications has proven difficult. Here, we report the successful growth on bilayer graphene of a quasi-freestanding WSe2 single layer with the 1T′ structure that does not exist in the bulk form of WSe2. Using angle-resolved photoemission spectroscopy (ARPES) and scanning tunneling microscopy/spectroscopy (STM/STS), we observe a gap of 129 meV in the 1T′ layer and an in-gap edge state located near the layer boundary. The system′s 2D TI characters are confirmed by first-principles calculations. The observed gap diminishes with doping by Rb adsorption, ultimately leading to an insulator–semimetal transition. The discovery of this large-gap 2D TI with a tunable band gap opens up opportunities for developing advanced nanoscale systems and quantum devices.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">1</style></issue><notes><style face="normal" font="default" size="100%">n/a</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Lin, Kuan-Sen</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Topological Properties of Gapped Graphene Nanoribbons with Spatial Symmetries</style></title><secondary-title><style face="normal" font="default" size="100%">Nano LettersNano Letters</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2018</style></year><pub-dates><date><style  face="normal" font="default" size="100%">2018</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://doi.org/10.1021/acs.nanolett.8b03417</style></url></web-urls></urls><publisher><style face="normal" font="default" size="100%">American Chemical Society</style></publisher><volume><style face="normal" font="default" size="100%">18</style></volume><pages><style face="normal" font="default" size="100%">7254 - 7260</style></pages><isbn><style face="normal" font="default" size="100%">1530-6984</style></isbn><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><issue><style face="normal" font="default" size="100%">11</style></issue><notes><style face="normal" font="default" size="100%">&lt;p&gt;doi: 10.1021/acs.nanolett.8b03417&lt;/p&gt;
</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Zhang, Qiang</style></author><author><style face="normal" font="default" size="100%">Yu, Jin</style></author><author><style face="normal" font="default" size="100%">Ebert, Philipp</style></author><author><style face="normal" font="default" size="100%">Zhang, Chendong</style></author><author><style face="normal" font="default" size="100%">Pan, Chi-Ruei</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Shih, Chih-Kang</style></author><author><style face="normal" font="default" size="100%">Zeng, Changgan</style></author><author><style face="normal" font="default" size="100%">Yuan, Shengjun</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Tuning Band Gap and Work Function Modulations in Monolayer hBN/Cu(111) Heterostructures with Moiré Patterns</style></title><secondary-title><style face="normal" font="default" size="100%">ACS NanoACS Nano</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2018</style></year><pub-dates><date><style  face="normal" font="default" size="100%">2018</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://doi.org/10.1021/acsnano.8b04444</style></url></web-urls></urls><publisher><style face="normal" font="default" size="100%">American Chemical Society</style></publisher><volume><style face="normal" font="default" size="100%">12</style></volume><pages><style face="normal" font="default" size="100%">9355 - 9362</style></pages><isbn><style face="normal" font="default" size="100%">1936-0851</style></isbn><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><issue><style face="normal" font="default" size="100%">9</style></issue><notes><style face="normal" font="default" size="100%">&lt;p&gt;doi: 10.1021/acsnano.8b04444&lt;/p&gt;
</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Lin, Yung-Chang</style></author><author><style face="normal" font="default" size="100%">Yeh, Chao-Hui</style></author><author><style face="normal" font="default" size="100%">Lin, Ho-Chun</style></author><author><style face="normal" font="default" size="100%">Siao, Ming-Deng</style></author><author><style face="normal" font="default" size="100%">Liu, Zheng</style></author><author><style face="normal" font="default" size="100%">Nakajima, Hideaki</style></author><author><style face="normal" font="default" size="100%">Okazaki, Toshiya</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Suenaga, Kazu</style></author><author><style face="normal" font="default" size="100%">Chiu, Po-Wen</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Stable 1T Tungsten Disulfide Monolayer and Its Junctions: Growth and Atomic Structures</style></title><secondary-title><style face="normal" font="default" size="100%">ACS Nano</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2018</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://doi.org/10.1021/acsnano.8b04979</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">12</style></number><volume><style face="normal" font="default" size="100%">12</style></volume><pages><style face="normal" font="default" size="100%">12080-12088</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><notes><style face="normal" font="default" size="100%">n/a</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Zhang, Duming</style></author><author><style face="normal" font="default" size="100%">Ha, Jeonghoon</style></author><author><style face="normal" font="default" size="100%">Baek, Hongwoo</style></author><author><style face="normal" font="default" size="100%">Chan, Yang-Hao</style></author><author><style face="normal" font="default" size="100%">Natterer, Fabian D.</style></author><author><style face="normal" font="default" size="100%">Myers, Alline F.</style></author><author><style face="normal" font="default" size="100%">Schumacher, Joshua D.</style></author><author><style face="normal" font="default" size="100%">Cullen, William G.</style></author><author><style face="normal" font="default" size="100%">Davydov, Albert V.</style></author><author><style face="normal" font="default" size="100%">Kuk, Young</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Zhitenev, Nikolai B.</style></author><author><style face="normal" font="default" size="100%">Stroscio, Joseph A.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Strain Engineering a 4a×√3a Charge Density Wave Phase in Transition Metal Dichalcogenide 1T-VSe2</style></title><secondary-title><style face="normal" font="default" size="100%">Phys. Rev. Materials</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2017</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jul</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://link.aps.org/doi/10.1103/PhysRevMaterials.1.024005</style></url></web-urls></urls><publisher><style face="normal" font="default" size="100%">American Physical Society</style></publisher><volume><style face="normal" font="default" size="100%">1</style></volume><pages><style face="normal" font="default" size="100%">024005</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><notes><style face="normal" font="default" size="100%">n/a</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">P. Chen</style></author><author><style face="normal" font="default" size="100%">Pai, Woei Wu</style></author><author><style face="normal" font="default" size="100%">Chan, Y. -H.</style></author><author><style face="normal" font="default" size="100%">Takayama, A.</style></author><author><style face="normal" font="default" size="100%">Xu, C.-Z.</style></author><author><style face="normal" font="default" size="100%">Karn, A.</style></author><author><style face="normal" font="default" size="100%">Hasegawa, S.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Mo, S. -K.</style></author><author><style face="normal" font="default" size="100%">Fedorov, A. -V.</style></author><author><style face="normal" font="default" size="100%">Chiang, T. -C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Emergence of charge density waves and a pseudogap in single-layer TiTe2</style></title></titles><dates><year><style  face="normal" font="default" size="100%">2017</style></year><pub-dates><date><style  face="normal" font="default" size="100%">2017</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">https://doi.org/10.1038/s41467-017-00641-1</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">8</style></volume><pages><style face="normal" font="default" size="100%">516</style></pages><isbn><style face="normal" font="default" size="100%">2041-1723</style></isbn><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Two-dimensional materials constitute a promising platform for developing nanoscale devices and systems. Their physical properties can be very different from those of the corresponding three-dimensional materials because of extreme quantum confinement and dimensional reduction. Here we report a study of TiTe2 from the single-layer to the bulk limit. Using angle-resolved photoemission spectroscopy and scanning tunneling microscopy and spectroscopy, we observed the emergence of a (2 × 2) charge density wave order in single-layer TiTe2 with a transition temperature of 92 ± 3 K. Also observed was a pseudogap of about 28 meV at the Fermi level at 4.2 K. Surprisingly, no charge density wave transitions were observed in two-layer and multi-layer TiTe2, despite the quasi-two-dimensional nature of the material in the bulk. The unique charge density wave phenomenon in the single layer raises intriguing questions that challenge the prevailing thinking about the mechanisms of charge density wave formation.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">1</style></issue><notes><style face="normal" font="default" size="100%">n/a</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Cai-Zhi Xu</style></author><author><style face="normal" font="default" size="100%">Yang-Hao Cha</style></author><author><style face="normal" font="default" size="100%">Yige Chen</style></author><author><style face="normal" font="default" size="100%">Peng Chen</style></author><author><style face="normal" font="default" size="100%">Xiaoxiong Wang</style></author><author><style face="normal" font="default" size="100%">Catherine Dejoie</style></author><author><style face="normal" font="default" size="100%">Man-Hong Wong</style></author><author><style face="normal" font="default" size="100%">Joseph Andrew Hlevyack</style></author><author><style face="normal" font="default" size="100%">Hyejin Ryu</style></author><author><style face="normal" font="default" size="100%">Hae-Young Kee</style></author><author><style face="normal" font="default" size="100%">Nobumichi Tamura</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Zahid Hussain</style></author><author><style face="normal" font="default" size="100%">Sung-Kwan Mo</style></author><author><style face="normal" font="default" size="100%">Tai-Chang Chiang</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Elemental Topological Dirac Semimetal: α-Sn on InSb(111)</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2017</style></year></dates><volume><style face="normal" font="default" size="100%">118</style></volume><issue><style face="normal" font="default" size="100%">146402</style></issue></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">C. Zhang</style></author><author><style face="normal" font="default" size="100%">C.-P. Chuu</style></author><author><style face="normal" font="default" size="100%">X. Ren</style></author><author><style face="normal" font="default" size="100%">M.-Y. Li</style></author><author><style face="normal" font="default" size="100%">L.-J. Li</style></author><author><style face="normal" font="default" size="100%">C. Jin</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">C.-K. Shih</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Interlayer Couplings, Moiré Patterns, and 2D Electronic Superlattices in MoS2/WSe2 Hetero-bilayers</style></title><secondary-title><style face="normal" font="default" size="100%">Science Advances</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2017</style></year></dates></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">A.-Y. Lu</style></author><author><style face="normal" font="default" size="100%">H. Zhu</style></author><author><style face="normal" font="default" size="100%">J. Xiao</style></author><author><style face="normal" font="default" size="100%">C.-P. Chuu</style></author><author><style face="normal" font="default" size="100%">M.-H. Chiu</style></author><author><style face="normal" font="default" size="100%">C.-C. Cheng</style></author><author><style face="normal" font="default" size="100%">C.-W. Yang</style></author><author><style face="normal" font="default" size="100%">K.-H. Wei</style></author><author><style face="normal" font="default" size="100%">S. Dimosthenis</style></author><author><style face="normal" font="default" size="100%">D. Nordlund</style></author><author><style face="normal" font="default" size="100%">M.-Y. Chou</style></author><author><style face="normal" font="default" size="100%">Zhang, X.</style></author><author><style face="normal" font="default" size="100%">L.-J. Li</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Janus monolayers of transition metal dichalcogenides</style></title><secondary-title><style face="normal" font="default" size="100%">Nature Nanotechnology</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2017</style></year></dates><pages><style face="normal" font="default" size="100%">744-749</style></pages><issue><style face="normal" font="default" size="100%">12</style></issue></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Tsai, Yutsung</style></author><author><style face="normal" font="default" size="100%">Chu, Zhaodong</style></author><author><style face="normal" font="default" size="100%">Han, Yimo</style></author><author><style face="normal" font="default" size="100%">Chuu, Chih-Piao</style></author><author><style face="normal" font="default" size="100%">Wu, Di</style></author><author><style face="normal" font="default" size="100%">Johnson, Alex</style></author><author><style face="normal" font="default" size="100%">Cheng, Fei</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Muller, David A.</style></author><author><style face="normal" font="default" size="100%">Li, Xiaoqin</style></author><author><style face="normal" font="default" size="100%">Lai, Keji</style></author><author><style face="normal" font="default" size="100%">Shih, Chih-Kang</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Tailoring Semiconductor Lateral Multijunctions for Giant Photoconductivity Enhancement</style></title><secondary-title><style face="normal" font="default" size="100%">Advanced Materials</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">2D transition-metal dichalcogenides (TMDs)</style></keyword><keyword><style  face="normal" font="default" size="100%">carrier confinement</style></keyword><keyword><style  face="normal" font="default" size="100%">lateral multijunctions</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2017</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">http://dx.doi.org/10.1002/adma.201703680</style></url></web-urls></urls><pages><style face="normal" font="default" size="100%">1703680–n/a</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;n/a&lt;/p&gt;
</style></abstract><notes><style face="normal" font="default" size="100%">&lt;p&gt;1703680&lt;/p&gt;
</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Nunna, Raghavendra</style></author><author><style face="normal" font="default" size="100%">Qiu, Pengfei</style></author><author><style face="normal" font="default" size="100%">Yin, Meijie</style></author><author><style face="normal" font="default" size="100%">Chen, Hongyi</style></author><author><style face="normal" font="default" size="100%">Hanus, Riley</style></author><author><style face="normal" font="default" size="100%">Song, Qingfeng</style></author><author><style face="normal" font="default" size="100%">Zhang, Tiansong</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Agne, Matthias T.</style></author><author><style face="normal" font="default" size="100%">He, Jiaqing</style></author><author><style face="normal" font="default" size="100%">Snyder, G. Jeffrey</style></author><author><style face="normal" font="default" size="100%">Shi, Xun</style></author><author><style face="normal" font="default" size="100%">Chen, Lidong</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Ultrahigh thermoelectric performance in Cu2Se-based hybrid materials with highly dispersed molecular CNTs</style></title><secondary-title><style face="normal" font="default" size="100%">Energy Environ. Sci.</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2017</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">http://dx.doi.org/10.1039/C7EE01737E</style></url></web-urls></urls><publisher><style face="normal" font="default" size="100%">The Royal Society of Chemistry</style></publisher><volume><style face="normal" font="default" size="100%">10</style></volume><pages><style face="normal" font="default" size="100%">1928-1935</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Here{,} by utilizing the special interaction between metal Cu and multi-walled carbon nanotubes (CNTs){,} we have successfully realized the in situ growth of Cu2Se on the surface of CNTs and then fabricated a series of Cu2Se/CNT hybrid materials. Due to the high degree of homogeneously dispersed molecular CNTs inside the Cu2Se matrix{,} a record-high thermoelectric figure of merit zT of 2.4 at 1000 K has been achieved.&lt;/p&gt;
</style></abstract><notes><style face="normal" font="default" size="100%">n/a</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Q. Zhang</style></author><author><style face="normal" font="default" size="100%">Y. Chen</style></author><author><style face="normal" font="default" size="100%">C. Zhang</style></author><author><style face="normal" font="default" size="100%">C.-R. Pan</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">C. Zeng</style></author><author><style face="normal" font="default" size="100%">C.-K. 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We assumed that B(r) takes on the shape of a circular dot or a ring. Under such a nonuniform field, the lowest-energy Landau levels, with N- = 0,1, remain invariant with a zero eigenvalue. For other Landau levels, complicated level-splitting and level-crossings take place when the effective radius of the dot or ring increases. (C) 2012 Elsevier Ltd. All rights reserved.&lt;/p&gt;
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</style></notes><auth-address><style face="normal" font="default" size="100%">Newtech Comp HK Ltd, Unit P, Hunghom, Hong Kong, Peoples R China. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Hong Kong Polytech Univ, Dept Mech Engn, Kowloon, Hong Kong, Peoples R China.Lee, CM (reprint author), Newtech Comp HK Ltd, Unit P, 6-F Kaiser Estate,Phase 3,11 Hok Yuen St, Hunghom, Hong Kong, Peoples R China.mesimon_hk@yahoo.com.hk</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Zhuo, K. N.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Surface passivation and orientation dependence in the electronic properties of silicon nanowires</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physics-Condensed Matter</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">arrays</style></keyword><keyword><style  face="normal" font="default" size="100%">AUGMENTED-WAVE</style></keyword><keyword><style  face="normal" font="default" size="100%">BASIS-SET</style></keyword><keyword><style  face="normal" font="default" size="100%">cells</style></keyword><keyword><style  face="normal" font="default" size="100%">initio molecular-dynamics</style></keyword><keyword><style  face="normal" font="default" size="100%">METALS</style></keyword><keyword><style  face="normal" font="default" size="100%">METHOD</style></keyword><keyword><style  face="normal" font="default" size="100%">PHYSICS</style></keyword><keyword><style  face="normal" font="default" size="100%">TOTAL-ENERGY CALCULATIONS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2013</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Apr</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000316210200011</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">14</style></number><volume><style face="normal" font="default" size="100%">25</style></volume><pages><style face="normal" font="default" size="100%">11</style></pages><isbn><style face="normal" font="default" size="100%">0953-8984</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Various surface passivations for silicon nanowires have previously been investigated to extend their stability and utility. However, the fundamental mechanisms by which such passivations alter the electronic properties of silicon nanowires have not been clearly understood thus far. In this work, we address this issue through first-principles calculations on fluorine, methyl and hydrogen passivated [110] and [111] silicon nanowires. Comparing these results, we explain how passivations may alter the electronic structure through quantum confinement and strain and demonstrate how silicon nanowires may be modelled by an infinite circular quantum well. We also discuss why [110] nanowires are more strongly influenced by their surface passivation than [111] nanowires.&lt;/p&gt;
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Acad Sinica, Inst Atom &amp; Mol Sci, Taipei 10617, Taiwan.Zhuo, KN (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.meiyin.chou@physics.gatech.edu</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Kim, Jisun</style></author><author><style face="normal" font="default" size="100%">Zhang, Chendong</style></author><author><style face="normal" font="default" size="100%">Kim, Jungdae</style></author><author><style face="normal" font="default" size="100%">Gao, Hongjun</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author><author><style face="normal" font="default" size="100%">Shih, Chih-Kang</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Anomalous phase relations of quantum size effects in ultrathin Pb films on Si(111)</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2013</style></year></dates><number><style face="normal" font="default" size="100%">24</style></number><volume><style face="normal" font="default" size="100%">87</style></volume><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Journal Article</style></work-type><notes><style face="normal" font="default" size="100%">n/a</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Xian, Lede</style></author><author><style face="normal" font="default" size="100%">Wang, Z. 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M.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Stability and electronic properties of two-dimensional silicene and germanene on graphene</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2013</style></year></dates><number><style face="normal" font="default" size="100%">24</style></number><volume><style face="normal" font="default" size="100%">88</style></volume><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Journal Article</style></work-type><notes><style face="normal" font="default" size="100%">n/a</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Zhuo, Keenan</style></author><author><style face="normal" font="default" size="100%">Chou, Mei-Yin</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Surface passivation and orientation dependence in the electronic properties of silicon nanowires</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physics-Condensed Matter</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2013</style></year></dates><number><style face="normal" font="default" size="100%">14</style></number><volume><style face="normal" font="default" size="100%">25</style></volume><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Journal Article</style></work-type><notes><style face="normal" font="default" size="100%">n/a</style></notes></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Zhang, F.</style></author><author><style face="normal" font="default" size="100%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Hydrogen Interaction with the Al Surface Promoted by Subsurface Alloying with Transition Metals</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physical Chemistry C</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ALUMINUM HYDRIDES</style></keyword><keyword><style  face="normal" font="default" size="100%">Chemistry</style></keyword><keyword><style  face="normal" font="default" size="100%">H-2</style></keyword><keyword><style  face="normal" font="default" size="100%">MATERIALS SCIENCE</style></keyword><keyword><style  face="normal" font="default" size="100%">naalh4</style></keyword><keyword><style  face="normal" font="default" size="100%">Science &amp; Technology - Other Topics</style></keyword><keyword><style  face="normal" font="default" size="100%">sodium</style></keyword><keyword><style  face="normal" font="default" size="100%">STORAGE</style></keyword><keyword><style  face="normal" font="default" size="100%">TI</style></keyword><keyword><style  face="normal" font="default" size="100%">TOTAL-ENERGY CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">WAVE BASIS-SET</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2012</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Sep</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000308339600013</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">35</style></number><volume><style face="normal" font="default" size="100%">116</style></volume><pages><style face="normal" font="default" size="100%">18663-18668</style></pages><isbn><style face="normal" font="default" size="100%">1932-7447</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Dissociative chemisorption of H-2 on the Al surface is a crucial step in the regeneration of promising hydrogen-storage materials such as alane and alanates. We show from first-principles calculations that transition metals such as V and Nb can act as effective catalysts for H-2 interaction with Al(100). When located at subsurface sites, V and Nb can reduce the activation barrier for H-2 dissociation by significantly larger values than the well-studied catalyst Ti. In addition, the binding energy of a H atom on the surface can be enhanced by as much as 0.4 eV when V or Nb is introduced in the sublayers of Al(100). The diffusion barrier for the adsorbed hydrogen is reduced by similar to 0.1 eV, showing an increased hydrogen mobility. The mechanism of promoting the metal surface reactivity by subsurface alloying with transition metals proposed in this work may serve as a new possible scheme for catalytic reactions on the metal surface.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000308339600013</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 999UDTimes Cited: 0Cited Reference Count: 24Cited References:      Bogdanovic B, 1997, J ALLOY COMPD, V253, P1, DOI 10.1016/S0925-8388(96)03049-6     Chaudhuri S, 2006, J AM CHEM SOC, V128, P11404, DOI 10.1021/ja060437s     Chaudhuri S, 2005, J PHYS CHEM B, V109, P6952, DOI 10.1021/jp050558z     Chen JC, 2009, J PHYS CHEM C, V113, P11027, DOI 10.1021/jp809636j     Du AJ, 2007, CHEM PHYS LETT, V450, P80, DOI [10.1016/j.cplett.2007.09.090, 10.1016/j.cplett.2007.09-090]     FINHOLT AE, 1955, J INORG NUCL CHEM, V1, P317, DOI 10.1016/0022-1902(55)80038-3     Go EP, 1999, SURF SCI, V437, P377, DOI 10.1016/S0039-6028(99)00725-6     Graetz J, 2007, J PHYS CHEM C, V111, P19148, DOI 10.1021/jp076804j     Graetz J, 2009, CHEM SOC REV, V38, P73, DOI 10.1039/b718842k     GUNDERSEN K, 1994, SURF SCI, V304, P131, DOI 10.1016/0039-6028(94)90759-5     Hu JJ, 2012, ADV ENERGY MATER, V2, P560, DOI 10.1002/aenm.201100724     Jensen C, SOLID STATE HYDROGEN, P381     Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     Li L, 2012, J MATER CHEM, V22, P3127, DOI 10.1039/c1jm14936a     Luo WF, 2004, J ALLOY COMPD, V385, P224, DOI 10.1016/j.jallcom.2004.05.004     MAMULA M, 1967, COLLECT CZECH CHEM C, V32, P884     PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671     Spisak D, 2005, SURF SCI, V582, P69, DOI 10.1016/j.susc.2005.03.005     Tollefson J, 2010, NATURE, V464, P1262, DOI 10.1038/4641262a     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     Venables J. A., 2000, INTRO SURFACE THIN F     Wang Y, 2011, PHYS REV B, V83, DOI 10.1103/PhysRevB.83.195419     Wong BM, 2011, J PHYS CHEM C, V115, P7778, DOI 10.1021/jp112258sZhang, Feng Wang, Yan Chou, M. Y.Chou, Mei-Yin/D-3898-2012US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DEFG02-97ER45632, DE-FG02-05ER46229]This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Awards DEFG02-97ER45632 and DE-FG02-05ER46229.Amer chemical socWashington&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Acad Sinica, Inst Atom &amp; Mol Sci, Taipei 10617, Taiwan.Chou, MY (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.meiyin.chou@physics.gatech.edu</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Hsing, C. R.</style></author><author><style face="normal" font="default" size="100%">Wei, C. M.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Quantum Monte Carlo investigations of adsorption energetics on graphene</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physics-Condensed Matter</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">GENERALIZED GRADIENT APPROXIMATION</style></keyword><keyword><style  face="normal" font="default" size="100%">GERMANIUM</style></keyword><keyword><style  face="normal" font="default" size="100%">GRAPHITE</style></keyword><keyword><style  face="normal" font="default" size="100%">PHYSICS</style></keyword><keyword><style  face="normal" font="default" size="100%">SOLIDS</style></keyword><keyword><style  face="normal" font="default" size="100%">SYSTEMS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2012</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Oct</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000308861500020</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">39</style></number><volume><style face="normal" font="default" size="100%">24</style></volume><pages><style face="normal" font="default" size="100%">7</style></pages><isbn><style face="normal" font="default" size="100%">0953-8984</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We have performed calculations of adsorption energetics on the graphene surface using the state-of-the-art diffusion quantum Monte Carlo method. Two types of configurations are considered in this work: the adsorption of a single O, F, or H atom on the graphene surface and the H-saturated graphene system (graphane). The adsorption energies are compared with those obtained from density functional theory with various exchange-correlation functionals. The results indicate that the approximate exchange-correlation functionals significantly overestimate the binding of O and F atoms on graphene, although the preferred adsorption sites are consistent. The energy errors are much less for atomic hydrogen adsorbed on the surface. We also find that a single O or H atom on graphene has a higher energy than in the molecular state, while the adsorption of a single F atom is preferred over the gas phase. In addition, the energetics of graphane is reported. The calculated equilibrium lattice constant turns out to be larger than that of graphene, at variance with a recent experimental suggestion.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000308861500020</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 007APTimes Cited: 0Cited Reference Count: 37Cited References:      ANDERSON JB, 1976, J CHEM PHYS, V65, P4121, DOI 10.1063/1.432868     Balog R, 2010, NAT MATER, V9, P315, DOI [10.1038/nmat2710, 10.1038/NMAT2710]     BENNETT AJ, 1971, PHYS REV B, V3, P1397, DOI 10.1103/PhysRevB.3.1397     Boukhvalov D.W., 2008, Physical Review B (Condensed Matter and Materials Physics), V77, DOI 10.1103/PhysRevB.77.035427     Casolo S, 2010, PHYS REV B, V81, DOI 10.1103/PhysRevB.81.205412     Casolo S, 2009, J CHEM PHYS, V130, DOI 10.1063/1.3072333     Casula M, 2006, PHYS REV B, V74, DOI 10.1103/PhysRevB.74.161102     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     Chan KT, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.235430     Clark SJ, 2005, Z KRISTALLOGR, V220, P567, DOI 10.1524/zkri.220.5.567.65075     Drummond ND, 2004, PHYS REV B, V70, DOI 10.1103/PhysRevB.70.235119     Duplock EJ, 2004, PHYS REV LETT, V92, DOI 10.1103/PhysRevLett.92.225502     Elias DC, 2009, SCIENCE, V323, P610, DOI 10.1126/science.1167130     Foulkes WMC, 2001, REV MOD PHYS, V73, P33, DOI 10.1103/RevModPhys.73.33     Giannozzi P., 2009, J PHYS-CONDENS MAT, V21, P1, DOI DOI 10.1088/0953-8984/21/39/395502     Grinberg I, 2002, J CHEM PHYS, V117, P2264, DOI 10.1063/1.1488596     Grossman JC, 2002, J CHEM PHYS, V117, P1434, DOI 10.1063/1.1487829     KATO T, 1957, COMMUN PUR APPL MATH, V10, P151, DOI 10.1002/cpa.3160100201     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     KRESSE G, 1994, PHYS REV B, V49, P14251, DOI 10.1103/PhysRevB.49.14251     Loh KP, 2010, J MATER CHEM, V20, P2277, DOI 10.1039/b920539j     Needs RJ, 2010, J PHYS-CONDENS MAT, V22, DOI 10.1088/0953-8984/22/2/023201     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048     PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671     Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865     POPLE JA, 1989, J CHEM PHYS, V90, P5622, DOI 10.1063/1.456415     RAJAGOPAL G, 1995, PHYS REV B, V51, P10591, DOI 10.1103/PhysRevB.51.10591     Reynolds R J, 1982, J CHEM PHYS, V77, P5593     Robinson JT, 2010, NANO LETT, V10, P3001, DOI 10.1021/nl101437p     Sha X, 2001, SURF SCI, V496, P318     Sofo JO, 2007, PHYS REV B, V75, DOI 10.1103/PhysRevB.75.153401     UMRIGAR CJ, 1993, J CHEM PHYS, V99, P2865, DOI 10.1063/1.465195     Umrigar C J, 2007, Phys Rev Lett, V98, P110201, DOI 10.1103/PhysRevLett.98.110201     UMRIGAR CJ, 1988, PHYS REV LETT, V60, P1719, DOI 10.1103/PhysRevLett.60.1719     Xiang HJ, 2010, PHYS REV B, V82, DOI 10.1103/PhysRevB.82.035416     YIN MT, 1984, PHYS REV B, V29, P6996, DOI 10.1103/PhysRevB.29.6996     Zhang YK, 1998, PHYS REV LETT, V80, P890, DOI 10.1103/PhysRevLett.80.890Hsing, C. R. Wei, C. M. Chou, M. Y.Chou, Mei-Yin/D-3898-2012National Science Council of Taiwan [99-2112-M001-034-MY3]; National Center for Theoretical Sciences (NCTS) in Taiwan; US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-FG02-97ER45632]CMW acknowledges support from the National Science Council of Taiwan under Grant No. 99-2112-M001-034-MY3. CRH and CMW acknowledges support from the National Center for Theoretical Sciences (NCTS) in Taiwan. MYC acknowledges support from the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DE-FG02-97ER45632.Iop publishing ltdBristol&lt;/p&gt;
</style></notes><custom7><style face="normal" font="default" size="100%">395002</style></custom7><auth-address><style face="normal" font="default" size="100%">Acad Sinica, Inst Atom &amp; Mol Sci, Taipei 10617, Taiwan. Acad Sinica, Inst Phys, Taipei 11529, Taiwan. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Hsing, CR (reprint author), Acad Sinica, Inst Atom &amp; Mol Sci, Taipei 10617, Taiwan.cmw@phys.sinica.edu.tw|mychou6@gate.sinica.edu.tw</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Xian, L. D.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Diffusion of Si and C atoms on and between graphene layers</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physics D-Applied Physics</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">AUGMENTED-WAVE METHOD</style></keyword><keyword><style  face="normal" font="default" size="100%">CONFINEMENT</style></keyword><keyword><style  face="normal" font="default" size="100%">EPITAXIAL-GRAPHENE</style></keyword><keyword><style  face="normal" font="default" size="100%">GRAPHITE</style></keyword><keyword><style  face="normal" font="default" size="100%">PHYSICS</style></keyword><keyword><style  face="normal" font="default" size="100%">PSEUDOPOTENTIALS</style></keyword><keyword><style  face="normal" font="default" size="100%">silicon-carbide</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2012</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Nov</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000310453400017</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">45</style></number><volume><style face="normal" font="default" size="100%">45</style></volume><pages><style face="normal" font="default" size="100%">6</style></pages><isbn><style face="normal" font="default" size="100%">0022-3727</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The growth of epitaxial graphene on SiC surfaces is accompanied by the evaporation of Si atoms during the growth process. The continuous loss of Si atoms takes place even after the surface graphene layers are formed. Understanding the atomic transport process involved is critical in establishing a growth mechanism to model and control the process. Using density functional theory, we have calculated the potential energy variation and studied the diffusion of Si and C atoms on a single layer of graphene and between graphene sheets. Our results show that Si atoms can move almost freely on graphene and between graphene layers, while C atoms have much larger diffusion barriers. This work provides a detailed description of the energetics of relevant processes in the growth of epitaxial graphene on SiC surfaces.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000310453400017</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 028VVTimes Cited: 0Cited Reference Count: 37Cited References:      Ataca C, 2011, J APPL PHYS, V109, DOI 10.1063/1.3527067     BASKIN Y, 1955, PHYS REV, V100, P544, DOI 10.1103/PhysRev.100.544     Berger C, 2004, J PHYS CHEM B, V108, P19912, DOI 10.1021/jp040650f     Berger C, 2006, SCIENCE, V312, P1191, DOI 10.1126/science.1125925     BLOCHL PE, 1994, PHYS REV B, V50, P17953, DOI 10.1103/PhysRevB.50.17953     Chan KT, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.235430     de Heer WA, 2011, P NATL ACAD SCI USA, V108, P16900, DOI 10.1073/pnas.1105113108     de Heer WA, 2007, SOLID STATE COMMUN, V143, P92, DOI 10.1016/j.ssc.2007.04.023     Dlubak B, 2012, NAT PHYS, V8, P557, DOI [10.1038/nphys2331, 10.1038/NPHYS2331]     Drabinska A, 2010, PHYS REV B, V81, DOI 10.1103/PhysRevB.81.245410     Emtsev KV, 2009, NAT MATER, V8, P203, DOI [10.1038/nmat2382, 10.1038/NMAT2382]     Geim AK, 2007, NAT MATER, V6, P183, DOI 10.1038/nmat1849     Grimme S, 2006, J COMPUT CHEM, V27, P1787, DOI 10.1002/jcc.20495     Hannon JB, 2011, PHYS REV LETT, V107, DOI 10.1103/PhysRevLett.107.166101     Hannon JB, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.241404     Hass J, 2008, J PHYS-CONDENS MAT, V20, DOI 10.1088/0953-8984/20/32/323202     Hass J, 2006, APPL PHYS LETT, V89, DOI 10.1063/1.2358299     Huang H, 2008, ACS NANO, V2, P2513, DOI 10.1021/nn800711v     Hupalo M, 2009, PHYS REV B, V80, DOI 10.1103/PhysRevB.80.041401     KRESSE G, 1993, PHYS REV B, V47, P558, DOI 10.1103/PhysRevB.47.558     Kresse G, 1999, PHYS REV B, V59, P1758, DOI 10.1103/PhysRevB.59.1758     Lauffer P, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.155426     Lehtinen PO, 2003, PHYS REV LETT, V91, DOI 10.1103/PhysRevLett.91.017202     Lin Y. M., 2012, SCIENCE, V327, P662     Ma Y, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.075419     Maassen T, 2012, NANO LETT, V12, P1498, DOI 10.1021/nl2042497     Momma K, 2011, J APPL CRYSTALLOGR, V44, P1272, DOI 10.1107/S0021889811038970     Moon JS, 2009, IEEE ELECTR DEVICE L, V30, P650, DOI 10.1109/LED.2009.2020699     Norimatsu W, 2011, PHYS REV B, V84, DOI 10.1103/PhysRevB.84.035424     Nyakiti LO, 2012, NANO LETT, V12, P1749, DOI 10.1021/nl203353f     Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865     Tanaka S, 2010, PHYS REV B, V81, DOI 10.1103/PhysRevB.81.041406     Tromp RM, 2009, PHYS REV LETT, V102, DOI 10.1103/PhysRevLett.102.106104     Tsetseris L, 2009, CARBON, V47, P901, DOI 10.1016/j.carbon.2008.12.002     Uramoto Y, 2010, J PHYS SOC JPN, V79, DOI 10.1143/JPSJ.79.074605     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     Virojanadara C, 2008, PHYS REV B, V78, DOI 10.1103/PhysRevB.78.245403Xian, Lede Chou, M. Y.Chou, Mei-Yin/D-3898-2012US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DEFG02-97ER45632]; National Science Foundation [DMR-08-20382]; Office of Science of the US Department of Energy [DE-AC02-05CH11231]; Georgia Tech MRSECThe authors acknowledge support from the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No DEFG02-97ER45632 and from the Georgia Tech MRSEC(funded by the National Science Foundation under Grants No DMR-08-20382). This research used computational resources at the National Energy Research Scientific Computing Center (supported by the Office of Science of the US Department of Energy under Contract No DE-AC02-05CH11231).Iop publishing ltdBristol&lt;/p&gt;
</style></notes><custom7><style face="normal" font="default" size="100%">455309</style></custom7><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Acad Sinica, Inst Atom &amp; Mol Sci, Taipei 10617, Taiwan.Xian, LD (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.lede.xian@gatech.edu|meiyin.chou@physics.gatech.edu</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Sun, Y. Y.</style></author><author><style face="normal" font="default" size="100%">Ruan, W. Y.</style></author><author><style face="normal" font="default" size="100%">Gao, X. F.</style></author><author><style face="normal" font="default" size="100%">Bang, J.</style></author><author><style face="normal" font="default" size="100%">Kim, Y. H.</style></author><author><style face="normal" font="default" size="100%">Lee, K.</style></author><author><style face="normal" font="default" size="100%">West, D.</style></author><author><style face="normal" font="default" size="100%">Liu, X.</style></author><author><style face="normal" font="default" size="100%">Chan, T. L.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Zhang, S. B.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Phase diagram of graphene nanoribbons and band-gap bifurcation of Dirac fermions under quantum confinement</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">CARBON NANOTUBES</style></keyword><keyword><style  face="normal" font="default" size="100%">edges</style></keyword><keyword><style  face="normal" font="default" size="100%">fabrication</style></keyword><keyword><style  face="normal" font="default" size="100%">PHYSICS</style></keyword><keyword><style  face="normal" font="default" size="100%">SEMICONDUCTORS</style></keyword><keyword><style  face="normal" font="default" size="100%">STABILITY</style></keyword><keyword><style  face="normal" font="default" size="100%">zigzag</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2012</style></year><pub-dates><date><style  face="normal" font="default" size="100%">May</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000304648700004</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">19</style></number><volume><style face="normal" font="default" size="100%">85</style></volume><pages><style face="normal" font="default" size="100%">5</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;A p-T phase diagram of graphene nanoribbons (GNRs) terminated by hydrogen atoms is established based on first-principles calculations, where the stable phase at standard conditions (25 degrees C and 1 bar) is found to be a zigzag GNR (zzGNR). The stability of this new GNR is understood based on an electron-counting model, which predicts semiconducting nonmagnetic zzGNRs. Quantum confinement of Dirac fermions in the stable zzGNRs is found to be qualitatively different from that in ordinary semiconductors. Bifurcation of the band gap is predicted to take place, leading to the formation of polymorphs with distinct band gaps but equal thermodynamic stability. A tight-binding model analysis reveals the role of edge symmetry on the band-gap bifurcation.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000304648700004</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 950KSTimes Cited: 1Cited Reference Count: 34Cited References:      Bai JW, 2009, NANO LETT, V9, P2083, DOI 10.1021/nl900531n     Barone V, 2006, NANO LETT, V6, P2748, DOI 10.1021/nl0617033     Cai JM, 2010, NATURE, V466, P470, DOI 10.1038/nature09211     Elias AL, 2010, NANO LETT, V10, P366, DOI 10.1021/nl901631z     Gallagher P, 2010, PHYS REV B, V81, DOI 10.1103/PhysRevB.81.115409     Geim AK, 2007, NAT MATER, V6, P183, DOI 10.1038/nmat1849     Girit CO, 2009, SCIENCE, V323, P1705, DOI 10.1126/science.1166999     Han MY, 2010, PHYS REV LETT, V104, DOI 10.1103/PhysRevLett.104.056801     Han MY, 2007, PHYS REV LETT, V98, DOI 10.1103/PhysRevLett.98.206805     Hou ZF, 2011, J PHYS CHEM C, V115, P5392, DOI 10.1021/jp110879d     Jia XT, 2009, SCIENCE, V323, P1701, DOI 10.1126/science.1166862     Jiao LY, 2010, NAT NANOTECHNOL, V5, P321, DOI [10.1038/nnano.2010.54, 10.1038/NNANO.2010.54]     Jiao LY, 2009, NATURE, V458, P877, DOI 10.1038/nature07919     Kosynkin DV, 2009, NATURE, V458, P872, DOI 10.1038/nature07872     Krauss B, 2010, NANO LETT, V10, P4544, DOI 10.1021/nl102526s     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     Kresse G, 1999, PHYS REV B, V59, P1758, DOI 10.1103/PhysRevB.59.1758     Li XL, 2008, SCIENCE, V319, P1229, DOI 10.1126/science.1150878     Liao L, 2010, NANO LETT, V10, P1917, DOI 10.1021/nl100840z     Martin I, 2009, PHYS REV B, V79, DOI 10.1103/PhysRevB.79.235132     Nakada K, 1996, PHYS REV B, V54, P17954, DOI 10.1103/PhysRevB.54.17954     Novoselov KS, 2004, SCIENCE, V306, P666, DOI 10.1126/science.1102896     Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865     Querlioz D, 2008, APPL PHYS LETT, V92, DOI 10.1063/1.2838354     Reuter K, 2002, PHYS REV B, V65, DOI 10.1103/PhysRevB.65.035406     Ritter KA, 2009, NAT MATER, V8, P235, DOI [10.1038/nmat2378, 10.1038/NMAT2378]     Son YW, 2006, PHYS REV LETT, V97, DOI 10.1103/PhysRevLett.97.216803     Stampfer C, 2009, PHYS REV LETT, V102, DOI 10.1103/PhysRevLett.102.056403     Wakabayashi K, 2007, PHYS REV LETT, V99, DOI 10.1103/PhysRevLett.99.036601     Wang XR, 2008, PHYS REV LETT, V100, DOI 10.1103/PhysRevLett.100.206803     Warner JH, 2009, NAT NANOTECHNOL, V4, P500, DOI [10.1038/nnano.2009.194, 10.1038/NNANO.2009.194]     Wassmann T, 2008, PHYS REV LETT, V101, DOI 10.1103/PhysRevLett.101.096402     Yang L, 2007, PHYS REV LETT, V99, DOI 10.1103/PhysRevLett.99.186801     Yoon Y, 2007, APPL PHYS LETT, V91, DOI 10.1063/1.2769764Sun, Y. Y. Ruan, W. Y. Gao, Xingfa Bang, Junhyeok Kim, Yong-Hyun Lee, Kyuho West, D. Liu, Xin Chan, T-L. Chou, M. Y. Zhang, S. B.Kim, Yong-Hyun/C-2045-2011; Lee, Kyuho/B-9370-2008; West, Damien/F-8616-2012; Liu, Xin/G-3303-2012; Chou, Mei-Yin/D-3898-2012; Krausnick, Jennifer/D-6291-2013; Zhang, Shengbai/D-4885-2013Lee, Kyuho/0000-0001-9325-3717; Liu, Xin/0000-0002-4422-4108;US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DEFG02-97ER45632]; NSF [DMR-1104994]; DOE [DE-SC0002623]; China MOST [2012CB934001]; NERSC under US DOE [DE-AC02-05CH11231]W.Y.R. and M.Y.C. acknowledge support from the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Award No. DEFG02-97ER45632. The work at RPI was supported by the NSF (Grant No. DMR-1104994) and the DOE (Grant No. DE-SC0002623). X. G. was partially supported by the China MOST 973 program (Grant No. 2012CB934001). The supercomputer time was provided by NERSC under US DOE Grant No. DE-AC02-05CH11231 and CCNI at RPI.1Amer physical socCollege pk&lt;/p&gt;
</style></notes><custom7><style face="normal" font="default" size="100%">195464</style></custom7><auth-address><style face="normal" font="default" size="100%">Rensselaer Polytech Inst, Dept Phys Appl Phys &amp; Astron, Troy, NY 12180 USA. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Korea Adv Inst Sci &amp; Technol, Grad Sch Nanosci &amp; Technol WCU, Taejon 305701, South Korea. Korea Adv Inst Sci &amp; Technol, KAIST Inst NanoCentury, Taejon 305701, South Korea. Rutgers State Univ, Dept Phys &amp; Astron, Piscataway, NJ 08854 USA. Acad Sinica, Inst Atom &amp; Mol Sci, Taipei 10617, Taiwan.Sun, YY (reprint author), Rensselaer Polytech Inst, Dept Phys Appl Phys &amp; Astron, Troy, NY 12180 USA.meiyin.chou@physics.gatech.edu|zhangs9@rpi.edu</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Barraza-Lopez, S.</style></author><author><style face="normal" font="default" size="100%">Kindermann, M.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Charge Transport through Graphene Junctions with Wetting Metal Leads</style></title><secondary-title><style face="normal" font="default" size="100%">Nano Letters</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Chemistry</style></keyword><keyword><style  face="normal" font="default" size="100%">contacts</style></keyword><keyword><style  face="normal" font="default" size="100%">Fano factor</style></keyword><keyword><style  face="normal" font="default" size="100%">Graphene junctions</style></keyword><keyword><style  face="normal" font="default" size="100%">limits</style></keyword><keyword><style  face="normal" font="default" size="100%">MATERIALS SCIENCE</style></keyword><keyword><style  face="normal" font="default" size="100%">PHYSICS</style></keyword><keyword><style  face="normal" font="default" size="100%">pseudodiffusive electron</style></keyword><keyword><style  face="normal" font="default" size="100%">quantum transport</style></keyword><keyword><style  face="normal" font="default" size="100%">Science &amp; Technology - Other Topics</style></keyword><keyword><style  face="normal" font="default" size="100%">transport</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2012</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jul</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000306296200012</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">7</style></number><volume><style face="normal" font="default" size="100%">12</style></volume><pages><style face="normal" font="default" size="100%">3424-3430</style></pages><isbn><style face="normal" font="default" size="100%">1530-6984</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Graphene is believed to be an excellent candidate material for next-generation electronic devices. However, one needs to take into account the nontrivial effect of metal contacts in order to precisely control the charge injection and extraction processes. We have performed transport calculations for graphene junctions with wetting metal leads (metal leads that bind covalently to graphene) using nonequilibrium Green's functions and density functional theory. Quantitative information is provided on the increased resistance with respect to ideal contacts and on the statistics of current fluctuations. We find that charge transport through the studied two-terminal graphene junction with Ti contacts is pseudo-diffusive up to surprisingly high energies.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000306296200012</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 972QYTimes Cited: 0Cited Reference Count: 37Cited References:      Artacho E, 2008, J PHYS-CONDENS MAT, V20, DOI 10.1088/0953-8984/20/6/064208     Barraza-Lopez S, 2010, PHYS REV LETT, V104, DOI 10.1103/PhysRevLett.104.076807     Beenakker C, 2003, PHYS TODAY, V56, P37, DOI 10.1063/1.1583532     Blake P, 2009, SOLID STATE COMMUN, V149, P1068, DOI 10.1016/j.ssc.2009.02.039     Cayssol J, 2009, PHYS REV B, V79, DOI 10.1103/PhysRevB.79.075428     Danneau R, 2008, PHYS REV LETT, V100, DOI 10.1103/PhysRevLett.100.196802     Darancet P, 2009, PHYS REV LETT, V102, DOI 10.1103/PhysRevLett.102.136803     DiCarlo L, 2008, PHYS REV LETT, V100, DOI 10.1103/PhysRevLett.100.156801     Do VN, 2010, J PHYS-CONDENS MAT, V22, DOI 10.1088/0953-8984/22/42/425301     Du X, 2008, NAT NANOTECHNOL, V3, P491, DOI 10.1038/nnano.2008.199     Giovannetti G, 2008, PHYS REV LETT, V101, DOI 10.1103/PhysRevLett.101.026803     Golizadeh-Mojarad R, 2009, PHYS REV B, V79, DOI 10.1103/PhysRevB.79.085410     Han MY, 2007, PHYS REV LETT, V98, DOI 10.1103/PhysRevLett.98.206805     Hannes WR, 2011, PHYS REV B, V84, DOI 10.1103/PhysRevB.84.045414     Heersche HB, 2007, NATURE, V446, P56, DOI 10.1038/nature05555     Huard B, 2008, PHYS REV B, V78, DOI 10.1103/PhysRevB.78.121402     Jiao LY, 2010, NAT NANOTECHNOL, V5, P321, DOI [10.1038/nnano.2010.54, 10.1038/NNANO.2010.54]     Khomyakov P., 2009, PHYS REV B, V79     Khomyakov PA, 2010, PHYS REV B, V82, DOI 10.1103/PhysRevB.82.115437     Lee EJH, 2008, NAT NANOTECHNOL, V3, P486, DOI 10.1038/nnano.2008.172     Leonard F, 2011, NAT NANOTECHNOL, V6, P773, DOI [10.1038/nnano.2011.196, 10.1038/NNANO.2011.196]     Malec CE, 2011, J APPL PHYS, V109, DOI 10.1063/1.3554480     Nagashio K, 2010, APPL PHYS LETT, V97, DOI 10.1063/1.3491804     NAZAROV YV, 1994, PHYS REV LETT, V73, P134, DOI 10.1103/PhysRevLett.73.134     Nouchi R, 2010, APPL PHYS LETT, V96, DOI 10.1063/1.3456383     Novoselov KS, 2004, SCIENCE, V306, P666, DOI 10.1126/science.1102896     Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865     Robinson JA, 2011, APPL PHYS LETT, V98, DOI 10.1063/1.3549183     Rocha AR, 2005, NAT MATER, V4, P335, DOI 10.1038/nmat1349     Saito R, 2000, PHYS REV B, V61, P2981, DOI 10.1103/PhysRevB.61.2981     Stadler R, 2006, PHYS REV B, V74, DOI 10.1103/PhysRevB.74.161405     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     Tworzydlo J, 2006, PHYS REV LETT, V96, DOI 10.1103/PhysRevLett.96.246802     Varykhalov A, 2010, PHYS REV B, V82, DOI 10.1103/PhysRevB.82.121101     Venugopal A, 2010, APPL PHYS LETT, V96, DOI 10.1063/1.3290248     Xia FN, 2011, NAT NANOTECHNOL, V6, P179, DOI [10.1038/nnano.2011.6, 10.1038/NNANO.2011.6]     Zhang YB, 2005, NATURE, V438, P201, DOI 10.1038/nature04235Barraza-Lopez, Salvador Kindermann, Markus Chou, M. Y.Chou, Mei-Yin/D-3898-2012U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DEFG02-97ER45632]; National Science Foundation [DMR-10-55799, DMR-08-20382]; Georgia Tech MRSECWe thank L. Xian, P. Thibado, K. Park, and M. Kuroda for helpful discussions. S.B.-L. and M.Y.C. acknowledge the support by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DEFG02-97ER45632. M.K. is supported by the National Science Foundation (DMR-10-55799). We thank the support within the Georgia Tech MRSEC, funded by the National Science Foundation (DMR-08-20382), and computer support from Teragrid (TG-PHY090002, NCSA's Ember and PSC's Blacklight).Amer chemical socWashington&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Univ Arkansas, Dept Phys, Fayetteville, AR 72701 USA. Acad Sinica, Inst Atom &amp; Mol Sci, Taipei 10617, Taiwan.Barraza-Lopez, S (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.sbarraza@uark.edu|meiyin.chou@gatech.edu</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wang, Z. F.</style></author><author><style face="normal" font="default" size="100%">Liu, F.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Fractal Landau-Level Spectra in Twisted Bilayer Graphene</style></title><secondary-title><style face="normal" font="default" size="100%">Nano Letters</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Chemistry</style></keyword><keyword><style  face="normal" font="default" size="100%">ELECTRONS</style></keyword><keyword><style  face="normal" font="default" size="100%">fractal</style></keyword><keyword><style  face="normal" font="default" size="100%">interlayer coupling</style></keyword><keyword><style  face="normal" font="default" size="100%">Landau level</style></keyword><keyword><style  face="normal" font="default" size="100%">MATERIALS SCIENCE</style></keyword><keyword><style  face="normal" font="default" size="100%">PHYSICS</style></keyword><keyword><style  face="normal" font="default" size="100%">Science &amp; Technology - Other Topics</style></keyword><keyword><style  face="normal" font="default" size="100%">SPECTRA</style></keyword><keyword><style  face="normal" font="default" size="100%">Twisted bilayer graphene</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2012</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jul</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000306296200080</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">7</style></number><volume><style face="normal" font="default" size="100%">12</style></volume><pages><style face="normal" font="default" size="100%">3833-3838</style></pages><isbn><style face="normal" font="default" size="100%">1530-6984</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The Hofstadter butterfly spectrum for Landau levels in a two-dimensional periodic lattice is a rare example exhibiting fractal properties in a truly quantum system. However, the observation of this physical phenomenon in a conventional material will require a magnetic field strength several orders of magnitude larger than what can be produced in a modern laboratory. It turns out that for a specific range of rotational angles twisted bilayer graphene serves as a special system with a fractal energy spectrum under laboratory accessible magnetic field strengths. This unique feature arises from an intriguing electronic structure induced by the interlayer coupling. Using a recursive tight-binding method, we systematically map out the spectra of these Landau levels as a function of the rotational angle. Our results give a complete description of LLs in twisted bilayer graphene for both commensurate and incommensurate rotational angles and provide quantitative predictions of magnetic field strengths for observing the fractal spectra in these graphene systems.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000306296200080</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 972QYTimes Cited: 5Cited Reference Count: 34Cited References:      Albrecht C, 2001, PHYS REV LETT, V86, P147, DOI 10.1103/PhysRevLett.86.147     Bistritzer R, 2011, PHYS REV B, V84, DOI 10.1103/PhysRevB.84.035440     Bistritzer R, 2011, P NATL ACAD SCI USA, V108, P12233, DOI 10.1073/pnas.1108174108     Choi MY, 2011, PHYS REV B, V84, DOI 10.1103/PhysRevB.84.195437     Coraux J, 2008, NANO LETT, V8, P565, DOI 10.1021/nl0728874     de Gail R, 2011, PHYS REV B, V84, DOI 10.1103/PhysRevB.84.045436     Dietl P, 2008, PHYS REV LETT, V100, DOI 10.1103/PhysRevLett.100.236405     dos Santos JMBL, 2007, PHYS REV LETT, V99, DOI 10.1103/PhysRevLett.99.256802     Gusynin VP, 2005, PHYS REV LETT, V95, DOI 10.1103/PhysRevLett.95.146801     Hass J, 2008, PHYS REV LETT, V100, DOI 10.1103/PhysRevLett.100.125504     HOFSTADTER DR, 1976, PHYS REV B, V14, P2239, DOI 10.1103/PhysRevB.14.2239     Kim KS, 2009, NATURE, V457, P706, DOI 10.1038/nature07719     Kindermann M, 2011, PHYS REV B, V84, DOI 10.1103/PhysRevB.84.161406     Kwon SY, 2009, NANO LETT, V9, P3985, DOI 10.1021/nl902140j     de Laissardiere GT, 2010, NANO LETT, V10, P804, DOI 10.1021/nl902948m     Li GH, 2010, NAT PHYS, V6, P109, DOI 10.1038/NPHYS1463     Li XS, 2009, SCIENCE, V324, P1312, DOI 10.1126/science.1171245     Luican A, 2011, PHYS REV LETT, V106, DOI 10.1103/PhysRevLett.106.126802     Miller DL, 2009, SCIENCE, V324, P924, DOI 10.1126/science.1171810     Miller DL, 2010, NAT PHYS, V6, P811, DOI 10.1038/NPHYS1736     Miller DL, 2010, PHYS REV B, V81, DOI 10.1103/PhysRevB.81.125427     Moon P, 2012, PHYS REV B, V85, DOI 10.1103/PhysRevB.85.195458     Nemec N, 2007, PHYS REV B, V75, DOI 10.1103/PhysRevB.75.201404     Novoselov KS, 2005, NATURE, V438, P197, DOI 10.1038/nature04233     Peeters F. M., 2007, PHYS REV B, V76     Shallcross S, 2008, PHYS REV LETT, V101, DOI 10.1103/PhysRevLett.101.056803     Morell ES, 2010, PHYS REV B, V82, DOI 10.1103/PhysRevB.82.121407     Sutter PW, 2008, NAT MATER, V7, P406, DOI 10.1038/nmat2166     Wang ZF, 2011, NANOSCALE, V3, P4201, DOI 10.1039/c1nr10489f     Wang ZF, 2010, ACS NANO, V4, P2459, DOI 10.1021/nn1001722     Wu SD, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.195411     Xian L, 2011, PHYS REV B, V84, DOI 10.1103/PhysRevB.84.075425     Zhang YB, 2005, NATURE, V438, P201, DOI 10.1038/nature04235     Zhu W, 2009, PHYS REV LETT, V102, DOI 10.1103/PhysRevLett.102.056803Wang, Z. F. Liu, Feng Chou, M. Y.wang, zhengfei/E-8150-2011; Chou, Mei-Yin/D-3898-2012wang, zhengfei/0000-0002-0788-9725;Department of Energy [DE-FG02-97ER45632, DE-FG02-03ER46027]; National Science Foundation [DMR-02-05328]This work is supported by the Department of Energy (Grants DE-FG02-97ER45632 and DE-FG02-03ER46027). We acknowledge interaction with the Georgia Tech MRSEC funded by the National Science Foundation (Grant DMR-02-05328). We thank the NERSC and CHPC at University of Utah for providing the computing resources.5Amer chemical socWashington&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Univ Utah, Dept Mat Sci &amp; Engn, Salt Lake City, UT 84112 USA. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Acad Sinica, Inst Atom &amp; Mol Sci, Taipei 10617, Taiwan.Liu, F (reprint author), Univ Utah, Dept Mat Sci &amp; Engn, Salt Lake City, UT 84112 USA.fliu@eng.utah.edu|meiyin.chou@physics.gatech.edu</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Yan, J. A.</style></author><author><style face="normal" font="default" size="100%">Varga, K.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Optical phonon anomaly in Bernal stacked bilayer graphene with ultrahigh carrier densities</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">electronic-properties</style></keyword><keyword><style  face="normal" font="default" size="100%">fermi-level</style></keyword><keyword><style  face="normal" font="default" size="100%">GRAPHITE</style></keyword><keyword><style  face="normal" font="default" size="100%">PHYSICS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2012</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jul</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000306089200020</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">3</style></number><volume><style face="normal" font="default" size="100%">86</style></volume><pages><style face="normal" font="default" size="100%">5</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Electron-phonon coupling (EPC) in Bernal stacked bilayer graphene (BLG) at different doping levels is studied by first-principles calculations. The phonons considered are long-wavelength high-energy symmetric and antisymmetric optical modes. Both are shown to have distinct EPC-induced phonon linewidths and frequency shifts as a function of the Fermi level E-F. We find that the antisymmetric mode has a strong coupling with the lowest two conduction bands when the Fermi level E-F is nearly 0.5 eV above the neutrality point, giving rise to a giant linewidth (more than 100 cm(-1)) and a significant frequency softening (similar to 60 cm(-1)). Our ab initio calculations show that the origin of the dramatic change arises from the unusual band structure in BLG. The results highlight the band structure effects on the EPC in BLG in the high-carrier-density regime.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000306089200020</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 969WDTimes Cited: 1Cited Reference Count: 38Cited References:      Ando T, 2006, J PHYS SOC JPN, V75, DOI [10.1143/JPSJ.75.054701, 10.1143/JPSJ.75.124701]     Ando T, 2007, J PHYS SOC JPN, V76, DOI 10.1143/JPSJ.76.104711     Ando T, 2011, PHYSICA E, V43, P645, DOI 10.1016/j.physe.2010.07.021     Attaccalite C, 2010, NANO LETT, V10, P1172, DOI 10.1021/nl9034626     Baroni S, 2001, REV MOD PHYS, V73, P515, DOI 10.1103/RevModPhys.73.515     Castro Neto AH, 2009, REV MOD PHYS, V81, P109, DOI 10.1103/RevModPhys.81.109     Chen CF, 2011, NATURE, V471, P617, DOI 10.1038/nature09866     Cho JH, 2008, ADV MATER, V20, P686, DOI 10.1002/adma.200701069     Das A, 2009, PHYS REV B, V79, DOI 10.1103/PhysRevB.79.155417     Efetov DK, 2011, PHYS REV B, V84, DOI 10.1103/PhysRevB.84.161412     Efetov DK, 2010, PHYS REV LETT, V105, DOI 10.1103/PhysRevLett.105.256805     Giannozzi P, 2009, J PHYS-CONDENS MAT, V21, DOI 10.1088/0953-8984/21/39/395502     Gruneis A, 2009, PHYS REV B, V79, DOI 10.1103/PhysRevB.79.205106     Kuzmenko AB, 2009, PHYS REV LETT, V103, DOI 10.1103/PhysRevLett.103.116804     Lazzeri M, 2006, PHYS REV LETT, V97, DOI 10.1103/PhysRevLett.97.266407     Lee B, 2010, NANO LETT, V10, P2427, DOI 10.1021/nl100587e     Li ZQ, 2009, PHYS REV LETT, V102, DOI 10.1103/PhysRevLett.102.037403     Mak KF, 2009, PHYS REV LETT, V102, DOI 10.1103/PhysRevLett.102.256405     Malard LM, 2008, PHYS REV LETT, V101, DOI 10.1103/PhysRevLett.101.257401     McChesney JL, 2010, PHYS REV LETT, V104, DOI 10.1103/PhysRevLett.104.136803     Nicol EJ, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.155409     Park CH, 2008, NANO LETT, V8, P4229, DOI 10.1021/nl801884n     Park CH, 2007, PHYS REV LETT, V99, DOI 10.1103/PhysRevLett.99.086804     Pisana S, 2007, NAT MATER, V6, P198, DOI 10.1038/nmat1846     Piscanec S, 2004, PHYS REV LETT, V93, DOI 10.1103/PhysRevLett.93.185503     Stoller MD, 2008, NANO LETT, V8, P3498, DOI 10.1021/nl802558y     Tang TT, 2010, NAT NANOTECHNOL, V5, P32, DOI [10.1038/nnano.2009.334, 10.1038/NNANO.2009.334]     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     Valla T, 2009, PHYS REV LETT, V102, DOI 10.1103/PhysRevLett.102.107007     Yan J, 2008, PHYS REV LETT, V101, DOI 10.1103/PhysRevLett.101.136804     Yan JA, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.125401     Yan JA, 2009, PHYS REV B, V79, DOI 10.1103/PhysRevB.79.115443     Yan JA, 2011, PHYS REV B, V83, DOI 10.1103/PhysRevB.83.245418     Yang L, 2009, PHYS REV LETT, V103, DOI 10.1103/PhysRevLett.103.186802     Ye JT, 2011, P NATL ACAD SCI USA, V108, P13002, DOI 10.1073/pnas.1018388108     Zhang LM, 2008, PHYS REV B, V78, DOI 10.1103/PhysRevB.78.235408     Zhang YB, 2009, NATURE, V459, P820, DOI 10.1038/nature08105     Zhao WJ, 2011, J AM CHEM SOC, V133, P5941, DOI 10.1021/ja110939aYan, Jia-An Varga, K. Chou, M. Y.Yan, Jia-An/F-8282-2010; Chou, Mei-Yin/D-3898-2012; Varga, Kalman/A-7102-2013Yan, Jia-An/0000-0002-3959-4091;US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DEFG02-97ER45632]; Office of Science of the US Department of Energy [DE-AC02-05CH11231]J.A.Y. is grateful to Z. Jiang, F. Giustino, C.-H. Park, W. Duan, F. Liu, and S. C. Zhang for fruitful discussions and thanks Mark A. Edwards for the support. Part of this work was performed at the Georgia Southern University in Statesboro, Georgia. M.Y.C. acknowledges support by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Award No. DEFG02-97ER45632. This research used computational resources at the National Energy Research Scientific Computing Center (supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231) and at the National Institute for Computational Sciences under an XSEDE startup allocation (Request No. DMR110111).1Amer physical socCollege pk&lt;/p&gt;
</style></notes><custom7><style face="normal" font="default" size="100%">035409</style></custom7><auth-address><style face="normal" font="default" size="100%">Towson Univ, Dept Phys Astron &amp; Geosci, Towson, MD 21252 USA. Vanderbilt Univ, Dept Phys &amp; Astron, Nashville, TN 37035 USA. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Acad Sinica, Inst Atom &amp; Mol Sci, Taipei 10617, Taiwan.Yan, JA (reprint author), Towson Univ, Dept Phys Astron &amp; Geosci, 8000 York Rd, Towson, MD 21252 USA.jiaanyan@gmail.com|meiyin.chou@physics.gatech.edu</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Zhang, F.</style></author><author><style face="normal" font="default" size="100%">Stumpf, R.</style></author><author><style face="normal" font="default" size="100%">Lin, P.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Catalytic effect of near-surface alloying on hydrogen interaction on the aluminum surface</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ABSORPTION</style></keyword><keyword><style  face="normal" font="default" size="100%">AL</style></keyword><keyword><style  face="normal" font="default" size="100%">DECOMPOSITION</style></keyword><keyword><style  face="normal" font="default" size="100%">DESORPTION</style></keyword><keyword><style  face="normal" font="default" size="100%">DOPED NAALH4</style></keyword><keyword><style  face="normal" font="default" size="100%">H-2</style></keyword><keyword><style  face="normal" font="default" size="100%">HYDRIDES</style></keyword><keyword><style  face="normal" font="default" size="100%">SODIUM ALANATE</style></keyword><keyword><style  face="normal" font="default" size="100%">STORAGE MATERIALS</style></keyword><keyword><style  face="normal" font="default" size="100%">TI</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2011</style></year><pub-dates><date><style  face="normal" font="default" size="100%">May</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000290387400018</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">19</style></number><volume><style face="normal" font="default" size="100%">83</style></volume><pages><style face="normal" font="default" size="100%">5</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;A small amount of catalyst, such as Ti, was found to greatly improve the kinetics of hydrogen reactions in the prototypical hydrogen storage compound sodium alanate (NaAlH(4)). We propose a near-surface alloying mechanism for the rehydrogenation cycle based on a detailed analysis of available experimental data as well as first-principles calculations. The calculated results indicate that the catalyst remains at subsurface sites near the Al surface, reducing the dissociation energy barrier of H(2). The binding between Ti and Al modifies the surface charge distribution, which facilitates hydrogen adsorption and enhances hydrogen mobility on the surface.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000290387400018</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 761HCTimes Cited: 0Cited Reference Count: 34Cited References:      Ivancic TM, 2010, J PHYS CHEM LETT, V1, P2412     Kopczyk M, 2010, SURF SCI, V604, P988     CHEN JC, 2009, CELL, V113, P11027     Stumpf R, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.235413     Gunaydin H, 2008, P NATL ACAD SCI USA, V105, P3673, DOI 10.1073/pnas.0709224105     Borgschulte A, 2008, PHYS CHEM CHEM PHYS, V10, P4045, DOI 10.1039/b803147a     JENSEN C, 2008, SOLID STATE HYDROGEN, DOI 10.1533/9781845694944.4.381     Graetz J, 2007, J PHYS CHEM C, V111, P19148, DOI 10.1021/jp076804j     Du AJ, 2007, CHEM PHYS LETT, V450, P80, DOI 10.1016/j.cplett.2007.09.090     Lohstroh W, 2007, PHYS REV B, V75, DOI 10.1103/PhysRevB.75.184106     Balde CP, 2007, J PHYS CHEM C, V111, P2797, DOI 10.1021/jp064765q     Chaudhuri S, 2006, J AM CHEM SOC, V128, P11404, DOI 10.1021/ja060437s     Fu QJ, 2006, J PHYS CHEM B, V110, P711, DOI 10.1021/jp055238u     Spisak D, 2005, SURF SCI, V582, P69, DOI 10.1016/j.susc.2005.03.005     Chaudhuri S, 2005, J PHYS CHEM B, V109, P6952, DOI 10.1021/jp050558z     Lovvik OM, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.054103     Luo WF, 2004, J ALLOY COMPD, V385, P224, DOI 10.1016/j.jallcom.2004.05.004     Graetz J, 2004, APPL PHYS LETT, V85, P500, DOI 10.1063/1.1773614     Bogdanovic B, 2002, MRS BULL, V27, P712, DOI 10.1557/mrs2002.227     Lucadamo G, 2002, J APPL PHYS, V91, P9575, DOI 10.1063/1.1477257     Bogdanovic B, 2000, J ALLOY COMPD, V302, P36, DOI 10.1016/S0925-8388(99)00663-5     Gross KJ, 2000, J ALLOY COMPD, V297, P270, DOI 10.1016/S0925-8388(99)00598-8     Go EP, 1999, SURF SCI, V437, P377, DOI 10.1016/S0039-6028(99)00725-6     Stumpf R, 1997, PHYS REV LETT, V78, P4454, DOI 10.1103/PhysRevLett.78.4454     Bogdanovic B, 1997, J ALLOY COMPD, V253, P1, DOI 10.1016/S0925-8388(96)03049-6     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     Kim SK, 1996, J PHYS-CONDENS MAT, V8, P25, DOI 10.1088/0953-8984/8/1/005     GUNDERSEN K, 1994, SURF SCI, V304, P131, DOI 10.1016/0039-6028(94)90759-5     PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671     HARA M, 1991, SURF SCI, V242, P459, DOI 10.1016/0039-6028(91)90309-G     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     MAMULA M, 1967, COLLECT CZECH CHEM C, V32, P884     FINHOLT AE, 1955, J INORG NUCL CHEM, V1, P317, DOI 10.1016/0022-1902(55)80038-3     WIBERG E, 1951, Z NATURFORSCH B, V6, P392Wang, Yan Zhang, Feng Stumpf, R. Lin, Pei Chou, M. Y.Department of Energy[DE-FG02-05ER46229]; Office of Science of the US Department of Energy[DE-AC02-05CH11231]This work is supported by the Department of Energy under Grant No. DE-FG02-05ER46229. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231.AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Wang, Y|Zhang, F|Lin, P|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. [Stumpf, R] Sandia Natl Labs, Albuquerque, NM 87185 USA.Wang, Y (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Yan, J. A.</style></author><author><style face="normal" font="default" size="100%">Ruan, W. Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Enhanced optical conductivity induced by surface states in ABC-stacked few-layer graphene</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">BILAYER GRAPHENE</style></keyword><keyword><style  face="normal" font="default" size="100%">DEVICES</style></keyword><keyword><style  face="normal" font="default" size="100%">DYNAMICS</style></keyword><keyword><style  face="normal" font="default" size="100%">FIELD</style></keyword><keyword><style  face="normal" font="default" size="100%">GAS</style></keyword><keyword><style  face="normal" font="default" size="100%">GRAPHITE</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2011</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jun</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000291935300011</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">24</style></number><volume><style face="normal" font="default" size="100%">83</style></volume><pages><style face="normal" font="default" size="100%">6</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The surface states of ABC-stacked few-layer graphene ( FLG) are studied based on density-functional theory. These states form flat bands near the Fermi level, with the k-space range increasing with the layer number. Based on a tight-binding model, the characteristics of these surface states and their evolution with respect to the number of layers are examined. The infrared optical conductivity is then calculated within the single-particle excitation picture. We show that the surface states introduce unique peaks at around 0.3 eV in the optical conductivity spectra of ABC-stacked FLG when the polarization is parallel to the sheets, in good agreement with recent experimental measurement. Furthermore, as the layer number increases, the absorption amplitude is greatly enhanced and the peak position redshifts, which provides a feasible way to identify the number of layers for ABC-stacked FLG using optical conductivity measurements.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000291935300011</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 781LZTimes Cited: 1Cited Reference Count: 41Cited References:      Lui CH, 2011, NANO LETT, V11, P164, DOI 10.1021/nl1032827     Zhang F, 2010, PHYS REV B, V82     Mak KF, 2010, PHYS REV LETT, V104     Norimatsu W, 2010, PHYS REV B, V81     Yang L, 2010, PHYS REV B, V81     Koshino M, 2010, PHYS REV B, V81     Yang L, 2009, PHYS REV LETT, V103     Koshino M, 2009, PHYS REV B, V80     Min H, 2009, PHYS REV LETT, V103     Mak KF, 2009, PHYS REV LETT, V102     Zhang YB, 2009, NATURE, V459, P820     Li ZQ, 2009, PHYS REV LETT, V102     Castro Neto AH, 2009, REV MOD PHYS, V81, P109     Stauber T, 2008, PHYS REV B, V78, DOI 10.1103/PhysRevB.78.085432     Li ZQ, 2008, NAT PHYS, V4, P532, DOI 10.1038/nphys989     Wang F, 2008, SCIENCE, V320, P206, DOI 10.1126/science.1152793     Chen JH, 2008, NAT NANOTECHNOL, V3, P206, DOI 10.1038/nnano.2008.58     Oostinga JB, 2008, NAT MATER, V7, P151, DOI 10.1038/nmat2082     MIN H, 2008, SUPPL PROG THEOR PHY, V176, P227     Casiraghi C, 2007, NANO LETT, V7, P2711, DOI 10.1021/nl071168m     Jiang Z, 2007, PHYS REV LETT, V98     Yan J, 2007, PHYS REV LETT, V98     Aoki M, 2007, SOLID STATE COMMUN, V142, P123, DOI 10.1016/j.ssc.2007.02.013     Manes JL, 2007, PHYS REV B, V75, DOI 10.1103/PhysRevB.75.155424     Geim AK, 2007, NAT MATER, V6, P183, DOI 10.1038/nmat1849     Lu CL, 2006, APPL PHYS LETT, V89, DOI 10.1063/1.2396898     Ohta T, 2006, SCIENCE, V313, P951, DOI 10.1126/science.1130681     Latil S, 2006, PHYS REV LETT, V97, DOI 10.1103/PhysRevLett.97.036803     Guinea F, 2006, PHYS REV B, V73, DOI 10.1103/PhysRevB.73.245426     Lu CL, 2006, PHYS REV B, V73, DOI 10.1103/PhysRevB.73.144427     McCann E, 2006, PHYS REV LETT, V96, DOI 10.1103/PhysRevLett.96.086805     Gajdos M, 2006, PHYS REV B, V73, DOI 10.1103/PhysRevB.73.045112     Novoselov KS, 2005, NATURE, V438, P197, DOI 10.1038/nature04233     Zhang YB, 2005, NATURE, V438, P201, DOI 10.1038/nature04235     Berger C, 2004, J PHYS CHEM B, V108, P19912, DOI 10.1021/jp040650f     Novoselov KS, 2004, SCIENCE, V306, P666, DOI 10.1126/science.1102896     KRESSE G, 1993, PHYS REV B, V47, P558, DOI 10.1103/PhysRevB.47.558     TSUJI M, 1960, REV MOD PHYS, V32, P425, DOI 10.1103/RevModPhys.32.425     Lipson H, 1942, PROC R SOC LON SER-A, V181, P0101, DOI 10.1098/rspa.1942.0063     WANG ZF, ARXIVCONDMAT0703422V     YAN JA, UNPUBYan, Jia-An Ruan, W. Y. Chou, M. Y.US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering[DEFG02-97ER45632]J.-A.Y. thanks Dr. X. Wang for useful discussions. We acknowledge the support by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DEFG02-97ER45632. Computational resources were provided by the National Energy Research Scientific Computing Center (NERSC).AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Yan, JA] Georgia So Univ, Dept Phys, Statesboro, GA 30460 USA. [Ruan, WY|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. [Chou, MY] Acad Sinica, Inst Atom &amp; Mol Sci, Taipei 10617, Taiwan.Yan, JA (reprint author), Georgia So Univ, Dept Phys, Statesboro, GA 30460 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Yang, L.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Lattice Vibrational Modes and their Frequency Shifts in Semiconductor Nanowires</style></title><secondary-title><style face="normal" font="default" size="100%">Nano Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Nano Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">BUILDING-BLOCKS</style></keyword><keyword><style  face="normal" font="default" size="100%">CARBON NANOTUBES</style></keyword><keyword><style  face="normal" font="default" size="100%">DEVICES</style></keyword><keyword><style  face="normal" font="default" size="100%">Lattice vibrations</style></keyword><keyword><style  face="normal" font="default" size="100%">phonons</style></keyword><keyword><style  face="normal" font="default" size="100%">Raman scattering</style></keyword><keyword><style  face="normal" font="default" size="100%">SCATTERING</style></keyword><keyword><style  face="normal" font="default" size="100%">SI NANOWIRES</style></keyword><keyword><style  face="normal" font="default" size="100%">SILICON NANOWIRES</style></keyword><keyword><style  face="normal" font="default" size="100%">THERMOELECTRIC PERFORMANCE</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2011</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jul</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000292849400008</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">7</style></number><volume><style face="normal" font="default" size="100%">11</style></volume><pages><style face="normal" font="default" size="100%">2618-2621</style></pages><isbn><style face="normal" font="default" size="100%">1530-6984</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We have performed first-principles calculations to study the lattice vibrational modes and their Raman activities in silicon nanowires (SiNWs). Two types of characteristic vibrational modes are examined: high-frequency optical modes and low-frequency confined modes. Their frequencies have opposite size dependence with a red shift for the optical modes and a blue shift for the confined modes as the diameter of SiNWs decreases. In addition, our calculations show that these vibrational modes can be detected by Raman scattering measurements, providing an efficient way to estimate the size of SiNWs.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000292849400008</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 793UMTimes Cited: 0Cited Reference Count: 37Cited References:      Khoo KH, 2010, PHYS REV LETT, V105     Bourgeois E, 2010, PHYS REV B, V81     Murphy-Armando F, 2010, NANO LETT, V10, P869     Rurali R, 2010, REV MOD PHYS, V82, P427     Chen X, 2009, J PHYS CHEM C, V113, P14001     Lange H, 2008, NANO LETT, V8, P4614, DOI 10.1021/nl803134t     Vo TTM, 2008, NANO LETT, V8, P1111, DOI 10.1021/nl073231d     Boukai AI, 2008, NATURE, V451, P168, DOI 10.1038/nature06458     Hochbaum AI, 2008, NATURE, V451, P163, DOI 10.1038/nature06381     Zhang Y, 2007, J APPL PHYS, V102, DOI 10.1063/1.2811862     Wang J, 2007, APPL PHYS LETT, V90, DOI 10.1063/1.2748342     Nobile C, 2007, NANO LETT, V7, P476, DOI 10.1021/nl062818+     Adu KW, 2005, NANO LETT, V5, P409, DOI 10.1021/nl0486259     Thonhauser T, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.081307     BARONI S, 2005, QUANTUM ESPRESSO OPE     Thonhauser T, 2004, PHYS REV B, V69, DOI 10.1103/PhysRevB.69.075213     Li DY, 2003, APPL PHYS LETT, V83, P2934, DOI 10.1063/1.1616981     Liu HL, 2001, CHEM PHYS LETT, V345, P245, DOI 10.1016/S0009-2614(01)00858-2     Cui Y, 2001, SCIENCE, V291, P851, DOI 10.1126/science.291.5505.851     Duan XF, 2001, NATURE, V409, P66, DOI 10.1038/35051047     Duesberg GS, 2000, PHYS REV LETT, V85, P5436, DOI 10.1103/PhysRevLett.85.5436     Shi WS, 2000, J AM CERAM SOC, V83, P3228     Jorio A, 2000, PHYS REV LETT, V85, P2617, DOI 10.1103/PhysRevLett.85.2617     Wang RP, 2000, PHYS REV B, V61, P16827, DOI 10.1103/PhysRevB.61.16827     Holmes JD, 2000, SCIENCE, V287, P1471, DOI 10.1126/science.287.5457.1471     Morales AM, 1998, SCIENCE, V279, P208, DOI 10.1126/science.279.5348.208     KRTI J, 1998, PHYS REV B, V58, P8869     Hong S, 1997, PHYS REV B, V55, P9975, DOI 10.1103/PhysRevB.55.9975     GONZE X, 1992, PHYS REV LETT, V68, P3603, DOI 10.1103/PhysRevLett.68.3603     GIANNOZZI P, 1991, PHYS REV B, V43, P7231, DOI 10.1103/PhysRevB.43.7231     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     BARONI S, 1987, PHYS REV LETT, V58, P1861, DOI 10.1103/PhysRevLett.58.1861     BARONI S, 1986, PHYS REV B, V33, P5969, DOI 10.1103/PhysRevB.33.5969     BRUESCH P, 1986, PHONONS THEORY EXPT, V2     CARDONA M, 1982, LIGHT SCATTERING SOL, V2     RICHTER H, 1981, SOLID STATE COMMUN, V39, P625, DOI 10.1016/0038-1098(81)90337-9     COHEN ML, 1975, PHYS REV B, V12, P5575, DOI 10.1103/PhysRevB.12.5575Yang, Li Chou, M. Y.U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering[DEFG02-97ER45632]This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DEFG02-97ER45632. Computational resources are provided by the National Energy Research Scientific Computing Center (NERSC).AMER CHEMICAL SOCWASHINGTON&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Yang, L|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. [Yang, L] Washington Univ, Dept Phys, St Louis, MO 63130 USA. [Chou, MY] Acad Sinica, Inst Atom &amp; Mol Sci, Taipei 10617, Taiwan.Chou, MY (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USAmeiyin.chou@physics.gatech.edu</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Lee, C. M.</style></author><author><style face="normal" font="default" size="100%">Lee, R. C. H.</style></author><author><style face="normal" font="default" size="100%">Ruan, W. Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Low-lying spectra of massless Dirac electron in magnetic dot and ring (vol 96, 212101, 2010)</style></title><secondary-title><style face="normal" font="default" size="100%">Applied Physics Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Appl. Phys. Lett.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">2011</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jul</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000292639200080</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">1</style></number><volume><style face="normal" font="default" size="100%">99</style></volume><pages><style face="normal" font="default" size="100%">1</style></pages><isbn><style face="normal" font="default" size="100%">0003-6951</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Correction</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000292639200080</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 791CNTimes Cited: 0Cited Reference Count: 1Cited References:      Lee CM, 2010, APPL PHYS LETT, V96Lee, C. M. Lee, Richard C. H. Ruan, W. Y. Chou, M. Y.AMER INST PHYSICSMELVILLE&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Lee, CM|Lee, RCH] Newtech Comp HK Ltd, Hunghom, Hong Kong, Peoples R China. [Ruan, WY|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Lee, CM (reprint author), Newtech Comp HK Ltd, Unit P,6-F,Kaiser Estate,Phase 3,11 Hok Yuen St, Hunghom, Hong Kong, Peoples R Chinamesimon_hk@yahoo.com.hk</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Zhang, F.</style></author><author><style face="normal" font="default" size="100%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Stability of the hydrogen-storage compound Li(6)Mg(NH)(4) from first principles</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">1ST-PRINCIPLES</style></keyword><keyword><style  face="normal" font="default" size="100%">AMIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">H-2</style></keyword><keyword><style  face="normal" font="default" size="100%">LIH</style></keyword><keyword><style  face="normal" font="default" size="100%">LITHIUM IMIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">N-H SYSTEM</style></keyword><keyword><style  face="normal" font="default" size="100%">TOTAL-ENERGY CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">WAVE BASIS-SET</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2011</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jan</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000286739400001</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">1</style></number><volume><style face="normal" font="default" size="100%">83</style></volume><pages><style face="normal" font="default" size="100%">4</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;It has been demonstrated that replacing Li(2)NH with the mixed imide Li(2)Mg(NH)(2) improves the reaction conditions for the hydrogen-storage system Li(2)NH + H(2) &amp;lt;-&amp;gt; LiNH(2) + LiH, at the expense of reducing the gravitational hydrogen capacity from 6.5% to 5.6%. In this article, we report from first-principles calculations a possible mixed imide Li(6)Mg(NH)(4) that has less Mg concentration and higher gravimetric capacity for hydrogen storage than Li(2)Mg(NH)(2). We find that Li(6)Mg(NH)(4) is thermodynamically more stable than the phase-separated mixture of Li(2)Mg(NH)(2) and Li(2)NH over a large temperature range. The reaction LiH + 1/4Mg(NH(2))(2) + 1/2LiNH(2) &amp;lt;-&amp;gt; 1/4Li(6)Mg(NH)(4) + H(2) can be completed via two steps and releases 6.0 wt % hydrogen in total, at a temperature about 40 degrees C lower than that for the cycling between LiNH(2) and Li(2)NH.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000286739400001</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 713LLTimes Cited: 0Cited Reference Count: 20Cited References:      Mueller T, 2010, PHYS REV B, V82, DOI 10.1103/PhysRevB.82.174307     Michel KJ, 2009, J PHYS CHEM C, V113, P14551     Ma Z, 2008, J APPL PHYS, V104, DOI 10.1063/1.3003067     Rijssenbeek J, 2008, J ALLOY COMPD, V454, P233, DOI 10.1016/j.jallcom.2006.12.008     Akbarzadeh AR, 2007, ADV MATER, V19, P3233     Wang Y, 2007, PHYS REV B, V76     Yang J, 2007, J ALLOY COMPD, V430, P334, DOI 10.1016/j.jallcom.2006.05.039     Mueller T, 2006, PHYS REV B, V74, DOI 10.1103/PhysRevB.74.134104     Balogh MP, 2006, J ALLOY COMPD, V420, P326, DOI 10.1016/j.jallcom.2005.11.018     Luo WF, 2006, J ALLOY COMPD, V407, P274, DOI 10.1016/j.jallcom.2005.06.046     Herbst JF, 2005, PHYS REV B, V72, DOI 10.1103/PhysRevB.72.125120     Kojima Y, 2005, J ALLOY COMPD, V395, P236, DOI 10.1016/j.jallcom.2004.10.063     Leng HY, 2004, J PHYS CHEM B, V108, P8763, DOI 10.1021/jp048002j     Ichikawa T, 2004, J PHYS CHEM B, V108, P7887, DOI 10.1021/jp049968y     Hu YH, 2003, J PHYS CHEM A, V107, P9737, DOI 10.1021/jp036257b     Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     MICELI G, ARXIV10091488Zhang, Feng Wang, Yan Chou, M. Y.US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering[DE-FG02-05ER46229]; Office of Science of the US Department of Energy[DE-AC02-05CH11231]This work is supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Award DE-FG02-05ER46229. This research uses resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231.AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Zhang, F|Wang, Y|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Zhang, F (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USAmeiyin.chou@physics.gatech.edu</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Xian, L.</style></author><author><style face="normal" font="default" size="100%">Barraza-Lopez, S.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Effects of electrostatic fields and charge doping on the linear bands in twisted graphene bilayers</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ELECTRONS</style></keyword><keyword><style  face="normal" font="default" size="100%">EPITAXIAL-GRAPHENE</style></keyword><keyword><style  face="normal" font="default" size="100%">STATE</style></keyword><keyword><style  face="normal" font="default" size="100%">TRANSISTORS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2011</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Aug</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000293555100018</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">7</style></number><volume><style face="normal" font="default" size="100%">84</style></volume><pages><style face="normal" font="default" size="100%">6</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;A twisted graphene bilayer consists of two graphene monolayers rotated by an angle. with respect to each other. Theory predicts that charge-neutral twisted graphene bilayers display a drastic reduction of their Fermi velocity v(F) for 0 less than or similar to 0 less than or similar to 20 degrees and 40 less than or similar to 0 less than or similar to 60 degrees. In this paper we present evidence for an additional anisotropic reduction of v(F) in the presence of external electrostatic fields. We also discuss in quantitative detail velocity renormalization for other relevant bands in the vicinity of the K point. Except for a rigid energy shift, electrostatic fields and doping by metal atoms give rise to similar renormalization of the band structure of twisted graphene bilayers.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000293555100018</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 803BPTimes Cited: 0Cited Reference Count: 47Cited References:      Hicks J, 2011, PHYS REV B, V83     Luican A, 2011, PHYS REV LETT, V106     Morell ES, 2010, PHYS REV B, V82     Profumo REV, 2010, PHYS REV B, V82     Kasry A, 2010, ACS NANO, V4, P3839     Bistritzer R, 2010, PHYS REV B, V81     Coletti C, 2010, PHYS REV B, V81     Shi YM, 2010, ACS NANO, V4, P2689     Mele EJ, 2010, PHYS REV B, V81     Shallcross S, 2010, PHYS REV B, V81     Sun D, 2010, PHYS REV LETT, V104     de Laissardiere GT, 2010, NANO LETT, V10, P804     Tzalenchuk A, 2010, NAT NANOTECHNOL, V5, P186     Lin YM, 2010, SCIENCE, V327, P662, DOI 10.1126/science.1184289     Li XS, 2009, NANO LETT, V9, P4359     Sprinkle M, 2009, PHYS REV LETT, V103     Moon JS, 2009, IEEE ELECTR DEVICE L, V30, P650, DOI 10.1109/LED.2009.2020699     Poncharal P, 2009, PHYS REV B, V79     Miller DL, 2009, SCIENCE, V324, P924     Kim KS, 2009, NATURE, V457, P706     Castro Neto AH, 2009, REV MOD PHYS, V81, P109     Reina A, 2009, NANO LETT, V9, P30, DOI 10.1021/nl801827v     Shallcross S, 2008, J PHYS-CONDENS MAT, V20, DOI 10.1088/0953-8984/20/45/454224     Poncharal P, 2008, PHYS REV B, V78, DOI 10.1103/PhysRevB.78.113407     Zhou SY, 2008, PHYS REV LETT, V101     Hass J, 2008, J PHYS-CONDENS MAT, V20, DOI 10.1088/0953-8984/20/32/323202     Kedzierski J, 2008, IEEE T ELECTRON DEV, V55, P2078, DOI 10.1109/TED.2008.926593     Shallcross S, 2008, PHYS REV LETT, V101     Ni ZH, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.235403     Chen JH, 2008, NAT PHYS, V4, P377, DOI 10.1038/nphys935     Sutter PW, 2008, NAT MATER, V7, P406, DOI 10.1038/nmat2166     Hass J, 2008, PHYS REV LETT, V100     Artacho E, 2008, J PHYS-CONDENS MAT, V20, DOI 10.1088/0953-8984/20/6/064208     Oostinga JB, 2008, NAT MATER, V7, P151, DOI 10.1038/nmat2082     dos Santos JMBL, 2007, PHYS REV LETT, V99     Latil S, 2007, PHYS REV B, V76     de Heer WA, 2007, SOLID STATE COMMUN, V143, P92, DOI 10.1016/j.ssc.2007.04.023     McCann E, 2007, SOLID STATE COMMUN, V143, P110, DOI 10.1016/j.ssc.2007.03.054     Bostwick A, 2007, NAT PHYS, V3, P36, DOI 10.1038/nphys477     Ohta T, 2006, SCIENCE, V313, P951, DOI 10.1126/science.1130681     Soler JM, 2002, J PHYS-CONDENS MAT, V14, P2745, DOI 10.1088/0953-8984/14/11/302     Junquera J, 2001, PHYS REV B, V64, DOI 10.1103/PhysRevB.64.235111     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     WALLACE PR, 1947, PHYS REV, V71, P622, DOI 10.1103/PhysRev.71.622     BISTRITZER R, PNAS EARLY EDITIONXian, Lede Barraza-Lopez, Salvador Chou, M. Y.National Science Foundation[DMR-08-20382]; US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering[DEFG02-97ER45632]; Office of Science of the US Department of Energy[DE-AC02-05CH11231]; National Science Foundation TeraGrid[TG-PHY090002]We are grateful to Edward Conrad and Markus E. Kindermann for insightful discussions. We acknowledge the support by the Georgia Tech Materials Research Science and Engineering Center (MRSEC) funded by the National Science Foundation under Grant No. DMR-08-20382 and by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DEFG02-97ER45632. This research used computational resources at the National Energy Research Scientific Computing Center supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231, and the National Science Foundation TeraGrid (TG-PHY090002).AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Xian, L|Barraza-Lopez, S|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. [Chou, MY] Acad Sinica, Inst Atom &amp; Mol Sci, Taipei 10617, Taiwan.Xian, L (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Zhang, F.</style></author><author><style face="normal" font="default" size="100%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Theoretical study of the vibrational properties of NaAlH(4) with AlH(3) vacancies</style></title><secondary-title><style face="normal" font="default" size="100%">Faraday Discussions</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Faraday Discuss.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ALUMINUM HYDRIDES</style></keyword><keyword><style  face="normal" font="default" size="100%">DEHYDROGENATION</style></keyword><keyword><style  face="normal" font="default" size="100%">Hydrogen storage materials</style></keyword><keyword><style  face="normal" font="default" size="100%">TOTAL-ENERGY CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">WAVE BASIS-SET</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2011</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000293517400017</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">151</style></volume><pages><style face="normal" font="default" size="100%">243-251</style></pages><isbn><style face="normal" font="default" size="100%">1364-5498</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;It has been suggested that the diffusion of AlH(3) vacancies plays an essential role in the decomposition of NaAlH(4), a prototypical material for hydrogen storage. We find from first-principles calculations that the AlH(3) vacancy induces several isolated vibrational modes that are highly localized in the vacancy region with frequencies within the phonon gaps of pure NaAlH(4) in both the a and g phases. Thus, the proposed existence of AlH(3) vacancies in the dehydrogenation reaction of NaAlH(4) can be possibly confirmed with the experimental detection of these unique vibrational modes associated with the AlH(3) vacancy.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000293517400017</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 802NDTimes Cited: 1Cited Reference Count: 22Cited References:      Ivancic TM, 2010, J PHYS CHEM LETT, V1, P2412     Sakaki K, 2010, J PHYS CHEM C, V114, P6869     Wood BC, 2010, PHYS REV LETT, V104     Wilson-Short GB, 2009, PHYS REV B, V80     Giannozzi P, 2009, J PHYS-CONDENS MAT, V21     Gunaydin H, 2008, P NATL ACAD SCI USA, V105, P3673, DOI 10.1073/pnas.0709224105     Kadono R, 2008, PHYS REV LETT, V100     JENSEN C, 2008, ALANATES HYDROGEN ST, P381     Peles A, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.214101     Yukawa H, 2007, J ALLOY COMPD, V446, P242, DOI 10.1016/j.jallcom.2007.02.071     Peles A, 2006, PHYS REV B, V73, DOI 10.1103/PhysRevB.73.184302     Lovvik OM, 2006, APPL PHYS LETT, V88     Lovvik OM, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.054103     Palumbo O, 2005, J PHYS CHEM B, V109, P1168, DOI 10.1021/jp0460893     Ke XZ, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.024117     Majzoub EH, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.024118     Bogdanovic B, 2000, J ALLOY COMPD, V302, P36, DOI 10.1016/S0925-8388(99)00663-5     Bogdanovic B, 1997, J ALLOY COMPD, V253, P1, DOI 10.1016/S0925-8388(96)03049-6     Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892Zhang, Feng Wang, Yan Chou, M. Y.U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering[DE-FG02-05ER46229]; Office of Science of the U.S. Department of Energy[DE-AC02-05CH11231]This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award DE-FG02-05ER46229. This research uses resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. Department of Energy Under Contract No. DE-AC02-05CH11231.ROYAL SOC CHEMISTRYCAMBRIDGE&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Zhang, F|Wang, Y|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. [Chou, MY] Acad Sinica, Inst Atom &amp; Mol Sci, Taipei 10617, Taiwan.Chou, MY (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USAmeiyin.chou@physics.gatech.edu</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Lee, C. M.</style></author><author><style face="normal" font="default" size="100%">Lee, R. C. H.</style></author><author><style face="normal" font="default" size="100%">Ruan, W. Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Energy spectra of a single-electron magnetic dot using the massless Dirac-Weyl equation</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physics-Condensed Matter</style></secondary-title><alt-title><style face="normal" font="default" size="100%">J. Phys.-Condes. Matter</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">GAS</style></keyword><keyword><style  face="normal" font="default" size="100%">graphene</style></keyword><keyword><style  face="normal" font="default" size="100%">GRAPHITE</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2010</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Sep</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000281422100018</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">35</style></number><volume><style face="normal" font="default" size="100%">22</style></volume><pages><style face="normal" font="default" size="100%">4</style></pages><isbn><style face="normal" font="default" size="100%">0953-8984</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;In this paper, we study the low-lying energy spectra of a two-dimensional (2D) graphene-based magnetic dot in a perpendicular and radially inhomogeneous magnetic field with the use of the massless Dirac-Weyl equation. Numerical calculations are performed using 2D harmonic basis states for direct diagonalization. Effects of both the dot size and the magnetic field on the low-lying energy spectra are discussed.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000281422100018</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 645AATimes Cited: 0Cited Reference Count: 22Cited References:      Nasir R, 2010, J PHYS-CONDENS MAT, V22     Pereira JM, 2009, PHYS REV B, V79     Masir MR, 2009, PHYS REV B, V79     Recher P, 2009, PHYS REV B, V79     Schnez S, 2009, APPL PHYS LETT, V94     Castro Neto AH, 2009, REV MOD PHYS, V81, P109     Schnez S, 2008, PHYS REV B, V78, DOI 10.1103/PhysRevB.78.195427     Beenakker CWJ, 2008, REV MOD PHYS, V80, P1337, DOI 10.1103/RevModPhys.80.1337     Ponomarenko LA, 2008, SCIENCE, V320, P356, DOI 10.1126/science.1154663     De Martino A, 2007, SOLID STATE COMMUN, V144, P547, DOI 10.1016/j.ssc.2007.03.062     Chen HY, 2007, PHYS REV LETT, V98     Novoselov KS, 2007, SCIENCE, V315, P1379, DOI 10.1126/science.1137201     De Martino A, 2007, PHYS REV LETT, V98     Gunlycke D, 2007, PHYS REV B, V75     Katsnelson MI, 2006, NAT PHYS, V2, P620, DOI 10.1038/nphys384     Novoselov KS, 2005, NATURE, V438, P197, DOI 10.1038/nature04233     Zhang YB, 2005, NATURE, V438, P201, DOI 10.1038/nature04235     Berger C, 2004, J PHYS CHEM B, V108, P19912, DOI 10.1021/jp040650f     Novoselov KS, 2004, SCIENCE, V306, P666, DOI 10.1126/science.1102896     DIVINCENZO DP, 1984, PHYS REV B, V29, P1685, DOI 10.1103/PhysRevB.29.1685     SEMENOFF GW, 1984, PHYS REV LETT, V53, P2449, DOI 10.1103/PhysRevLett.53.2449     Klein O, 1929, Z PHYS, V53, P157, DOI 10.1007/BF01339716Lee, C. M. Lee, Richard C. H. Ruan, W. Y. Chou, M. Y.US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering[DE-FG02-97ER45632]WYR and MYC acknowledge support by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DE-FG02-97ER45632.IOP PUBLISHING LTDBRISTOL&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Lee, CM|Lee, RCH] Newtech Comp HK Ltd, Unit P, Hunghom, Hong Kong, Peoples R China. [Ruan, WY|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Lee, CM (reprint author), Newtech Comp HK Ltd, Unit P, 6-F Kaiser Estate,Phase 3,11 Hok Yuen St, Hunghom, Hong Kong, Peoples R Chinamesimon_hk@yahoo.com.hk</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Yan, J. A.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Oxidation functional groups on graphene: Structural and electronic properties</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">DYNAMICS</style></keyword><keyword><style  face="normal" font="default" size="100%">EPITAXIAL GRAPHENE</style></keyword><keyword><style  face="normal" font="default" size="100%">GRAPHITE OXIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">hydrogen</style></keyword><keyword><style  face="normal" font="default" size="100%">MICROSCOPY</style></keyword><keyword><style  face="normal" font="default" size="100%">MODEL</style></keyword><keyword><style  face="normal" font="default" size="100%">NANOSHEETS</style></keyword><keyword><style  face="normal" font="default" size="100%">SCATTERING</style></keyword><keyword><style  face="normal" font="default" size="100%">SHEETS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2010</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Sep</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000281486400007</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">12</style></number><volume><style face="normal" font="default" size="100%">82</style></volume><pages><style face="normal" font="default" size="100%">10</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We presented a detailed study of the oxidation functional groups (epoxide and hydroxyl) on graphene based on density-functional calculations. Effects of single functional groups and their various combinations on the electronic and structural properties are investigated. It is found that single functional groups can induce interesting electronic bound states in graphene. Detailed energetics analysis shows that epoxy and hydroxyl groups tend to aggregate on the graphene plane. Investigations of possible ordered structures with different compositions of epoxy and hydroxyl groups show that the hydroxyl groups could form chainlike structures stabilized by the hydrogen bonding between these groups, in close proximity of the epoxy groups. Our calculations indicate that the energy gap of graphene oxide can be tuned in a large range of 0-4.0 eV, suggesting that functionalization of graphene by oxidation will significantly alter the electronic properties of graphene.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000281486400007</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 645SMTimes Cited: 5Cited Reference Count: 50Cited References:      Xiang HJ, 2010, PHYS REV B, V82     Xu ZP, 2010, NANOTECHNOLOGY, V21     Eda G, 2009, J PHYS CHEM C, V113, P15768     Yan JA, 2009, PHYS REV LETT, V103     Li ZY, 2009, J AM CHEM SOC, V131, P6320     Guisinger NP, 2009, NANO LETT, V9, P1462     Luo ZT, 2009, APPL PHYS LETT, V94     Lahaye RJWE, 2009, PHYS REV B, V79     Mkhoyan KA, 2009, NANO LETT, V9, P1058     Elias DC, 2009, SCIENCE, V323, P610     Luo ZT, 2009, J AM CHEM SOC, V131, P898     Jung I, 2008, NANO LETT, V8, P4283, DOI 10.1021/nl8019938     Cai WW, 2008, SCIENCE, V321, P1815, DOI 10.1126/science.1162369     Boukhvalov DW, 2008, J AM CHEM SOC, V130, P10697, DOI 10.1021/ja8021686     Wu XS, 2008, PHYS REV LETT, V101     Eda G, 2008, NAT NANOTECHNOL, V3, P270, DOI 10.1038/nnano.2008.83     Pandey D, 2008, SURF SCI, V602, P1607, DOI 10.1016/j.susc.2008.02.025     Li D, 2008, NAT NANOTECHNOL, V3, P101, DOI 10.1038/nnano.2007.451     Boukhvalov DW, 2008, PHYS REV B, V77     Kudin KN, 2008, NANO LETT, V8, P36, DOI 10.1021/nl071822y     Paci JT, 2007, J PHYS CHEM C, V111, P18099, DOI 10.1021/jp075799g     Gilje S, 2007, NANO LETT, V7, P3394, DOI 10.1021/nl0717715     Gomez-Navarro C, 2007, NANO LETT, V7, P3499, DOI 10.1021/nl072090c     Dikin DA, 2007, NATURE, V448, P457, DOI 10.1038/nature06016     Rutter GM, 2007, SCIENCE, V317, P219, DOI 10.1126/science.1142882     Stankovich S, 2007, CARBON, V45, P1558, DOI 10.1016/j.carbon.2007.02.034     Sofo JO, 2007, PHYS REV B, V75, DOI 10.1103/PhysRevB.75.153401     Wehling TO, 2007, PHYS REV B, V75, DOI 10.1103/PhysRevB.75.125425     Buchsteiner A, 2006, J PHYS CHEM B, V110, P22328, DOI 10.1021/jp0641132     Li JL, 2006, PHYS REV LETT, V96, DOI 10.1103/PhysRevLett.96.176101     Schniepp HC, 2006, J PHYS CHEM B, V110, P8535, DOI 10.1021/jp060936f     Ruffieux P, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.153403     Baroni S, 2001, REV MOD PHYS, V73, P515, DOI 10.1103/RevModPhys.73.515     Kelly KF, 2000, P NATL ACAD SCI USA, V97, P10318, DOI 10.1073/pnas.190325397     Ruffieux P, 2000, PHYS REV LETT, V84, P4910, DOI 10.1103/PhysRevLett.84.4910     Bengtsson L, 1999, PHYS REV B, V59, P12301, DOI 10.1103/PhysRevB.59.12301     Lerf A, 1998, J PHYS CHEM B, V102, P4477, DOI 10.1021/jp9731821     He HY, 1998, CHEM PHYS LETT, V287, P53, DOI 10.1016/S0009-2614(98)00144-4     NAKAJIMA T, 1994, CARBON, V32, P469, DOI 10.1016/0008-6223(94)90168-6     KRESSE G, 1993, PHYS REV B, V47, P558, DOI 10.1103/PhysRevB.47.558     MERMOUX M, 1991, CARBON, V29, P469, DOI 10.1016/0008-6223(91)90216-6     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     CAREY FA, 1990, ADV ORGANIC CHEM     MIZES HA, 1989, SCIENCE, V244, P559, DOI 10.1126/science.244.4904.559     NAKAJIMA T, 1988, CARBON, V26, P357, DOI 10.1016/0008-6223(88)90227-8     MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI 10.1103/PhysRevB.13.5188     CLAUSS A, 1957, Z ANORG ALLG CHEM, V291, P205, DOI 10.1002/zaac.19572910502     RUESS G, 1945, KOLLOID Z Z POLYM, V110, P17     ECHTERMEYER TJ, ARXIV07122026     TRAMBLY G, COMMUNICATIONYan, Jia-An Chou, M. Y.Department of Energy[DE-FG02-97ER45632]; National Science Foundation[DMR-08-20382]; Office of Science of the U.S. Department of Energy[DE-AC02-05CH11231]We thank P.N. First and W.Y. Ruan for discussions and S. Barraza-Lopez for the assistance with some plots. This work is supported by the Department of Energy (Grant No. DE-FG02-97ER45632). We acknowledge interaction with the Georgia Tech MRSEC funded by National Science Foundation (Grant No. DMR-08-20382). This research used computational resources at the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, and the National Science Foundation TeraGrid resources provided by the Texas Advanced Computing Center (TACC).AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Yan, JA|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Yan, JA (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Zhang, F.</style></author><author><style face="normal" font="default" size="100%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Theoretical investigation of intermediate phases between Li(2)NH and LiNH(2)</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">AMIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">crystal-structure</style></keyword><keyword><style  face="normal" font="default" size="100%">DIFFRACTION</style></keyword><keyword><style  face="normal" font="default" size="100%">HYDRIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">HYDROGEN STORAGE-SYSTEM</style></keyword><keyword><style  face="normal" font="default" size="100%">IMIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">MECHANISM</style></keyword><keyword><style  face="normal" font="default" size="100%">REACTION PATHWAY</style></keyword><keyword><style  face="normal" font="default" size="100%">TOTAL-ENERGY CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">WAVE BASIS-SET</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2010</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Sep</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000282004500003</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">9</style></number><volume><style face="normal" font="default" size="100%">82</style></volume><pages><style face="normal" font="default" size="100%">6</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Lithium imide (Li2NH) has been considered as a promising medium for hydrogen storage with the following reaction: LiNH(2)+LiH &amp;lt;-&amp;gt; Li(2)NH+H(2). All possible phases involved in the reaction need to be fully characterized in order to understand the right pathway connecting the two end compounds LiNH(2) and Li(2)NH and to further improve its reaction condition to meet the requirements of practical applications. We study from first-principles calculations the possible intermediate compounds Li(2-x)NH(1+x) between Li(2)NH and LiNH(2). Based on the energetics results, possible intermediate phases are identified for 0&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000282004500003</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 652KETimes Cited: 1Cited Reference Count: 23Cited References:      Crivello JC, 2010, PHYS REV B, V81     Rijssenbeek J, 2008, J ALLOY COMPD, V454, P233, DOI 10.1016/j.jallcom.2006.12.008     Shaw LL, 2008, J POWER SOURCES, V177, P500, DOI 10.1016/j.jpowsour.2007.11.029     HECTOR LG, 2008, J PHYS CONDENS MATT, V20, DOI 10.1088/0953-8984/20/6/064229     Wang Y, 2007, PHYS REV B, V76     David WIF, 2007, J AM CHEM SOC, V129, P1594, DOI 10.1021/ja066016s     Mueller T, 2006, PHYS REV B, V74, DOI 10.1103/PhysRevB.74.134104     Balogh MP, 2006, J ALLOY COMPD, V420, P326, DOI 10.1016/j.jallcom.2005.11.018     Magyari-Kope B, 2006, PHYS REV B, V73, DOI 10.1103/PhysRevB.73.220101     Luo WF, 2006, J ALLOY COMPD, V407, P274, DOI 10.1016/j.jallcom.2005.06.046     Zhang CJ, 2005, J PHYS CHEM B, V109, P22089, DOI 10.1021/jp054961h     Herbst JF, 2005, PHYS REV B, V72, DOI 10.1103/PhysRevB.72.125120     Noritake T, 2005, J ALLOY COMPD, V393, P264, DOI 10.1016/j.jallcom.2004.09.063     Ohoyama K, 2005, J PHYS SOC JPN, V74, P483, DOI 10.1143/JPSJ.74.483     Leng HY, 2004, J PHYS CHEM B, V108, P8763, DOI 10.1021/jp048002j     Ichikawa T, 2004, J PHYS CHEM B, V108, P7887, DOI 10.1021/jp049968y     Chen P, 2003, J PHYS CHEM B, V107, P10967, DOI 10.1021/jp034149j     Chen P, 2002, NATURE, V420, P302, DOI 10.1038/nature01210     Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI 10.1103/PhysRevB.13.5188Zhang, Feng Wang, Yan Chou, M. Y.U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering[DE-FG02-05ER46229]; Office of Science of the U.S. Department of Energy[DE-AC02-05CH11231]This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DE-FG02-05ER46229. This research uses resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Zhang, F|Wang, Y|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Zhang, F (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USAmeiyin.chou@physics.gatech.edu</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Lee, C. M.</style></author><author><style face="normal" font="default" size="100%">Lee, R. C. H.</style></author><author><style face="normal" font="default" size="100%">Ruan, W. Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Low-lying spectra of massless Dirac electron in magnetic dot and ring</style></title><secondary-title><style face="normal" font="default" size="100%">Applied Physics Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Appl. Phys. Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Dirac equation</style></keyword><keyword><style  face="normal" font="default" size="100%">electron spectra</style></keyword><keyword><style  face="normal" font="default" size="100%">graphene</style></keyword><keyword><style  face="normal" font="default" size="100%">Landau levels</style></keyword><keyword><style  face="normal" font="default" size="100%">quantum dots</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2010</style></year><pub-dates><date><style  face="normal" font="default" size="100%">May</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000278183200032</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">21</style></number><volume><style face="normal" font="default" size="100%">96</style></volume><pages><style face="normal" font="default" size="100%">3</style></pages><isbn><style face="normal" font="default" size="100%">0003-6951</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Both the size and the magnetic-field dependences of low-lying spectra of two-dimensional (2D) graphene based magnetic dot and ring in perpendicular inhomogeneous magnetic fields, where the magnetic field is zero inside the dot and ring, and constant elsewhere, are studied by the massless Dirac-Weyl equation. Numerical results obtained from direct diagonalization with 2D harmonic basis show that, under nonuniform magnetic fields, the higher Landau levels (N &amp;gt;= 1) for such massless Dirac electron interacting system in general become nondegenerate and split into discrete angular momentum states with level crossings with the lowest one (N=0) being an exception. (C) 2010 American Institute of Physics. [doi:10.1063/1.3435478]&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000278183200032</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 603BPTimes Cited: 3Cited Reference Count: 14Cited References:      Castro Neto AH, 2009, REV MOD PHYS, V81, P109     Beenakker CWJ, 2008, REV MOD PHYS, V80, P1337, DOI 10.1103/RevModPhys.80.1337     De Martino A, 2007, SOLID STATE COMMUN, V144, P547, DOI 10.1016/j.ssc.2007.03.062     Chen HY, 2007, PHYS REV LETT, V98     Novoselov KS, 2007, SCIENCE, V315, P1379, DOI 10.1126/science.1137201     De Martino A, 2007, PHYS REV LETT, V98     Gunlycke D, 2007, PHYS REV B, V75     Katsnelson MI, 2006, NAT PHYS, V2, P620, DOI 10.1038/nphys384     Novoselov KS, 2005, NATURE, V438, P197, DOI 10.1038/nature04233     Zhang YB, 2005, NATURE, V438, P201, DOI 10.1038/nature04235     Novoselov KS, 2004, SCIENCE, V306, P666, DOI 10.1126/science.1102896     DIVINCENZO DP, 1984, PHYS REV B, V29, P1685, DOI 10.1103/PhysRevB.29.1685     SEMENOFF GW, 1984, PHYS REV LETT, V53, P2449, DOI 10.1103/PhysRevLett.53.2449     Klein O, 1929, Z PHYS, V53, P157, DOI 10.1007/BF01339716Lee, C. M. Lee, Richard C. H. Ruan, W. Y. Chou, M. Y.Department of Energy[DE-FG02-97ER45632]; National Science Foundation[DMR-02-05328]This work is supported by the Department of Energy under Grant No. DE-FG02-97ER45632 and by the National Science Foundation under Grant No. DMR-02-05328.AMER INST PHYSICSMELVILLE&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Lee, CM|Lee, RCH] Newtech Comp HK Ltd, Unit P, Hunghom, Hong Kong, Peoples R China. [Ruan, WY|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Lee, CM (reprint author), Newtech Comp HK Ltd, Unit P, 6-F Kaiser Estate,Phase 3,11 Hok Yuen St, Hunghom, Hong Kong, Peoples R Chinamesimon_hk@yahoo.com.hk</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Kim, J.</style></author><author><style face="normal" font="default" size="100%">Qin, S. Y.</style></author><author><style face="normal" font="default" size="100%">Yao, W.</style></author><author><style face="normal" font="default" size="100%">Niu, Q.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Shih, C. K.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Quantum size effects on the work function of metallic thin film nanostructures</style></title><secondary-title><style face="normal" font="default" size="100%">Proceedings of the National Academy of Sciences of the United States of America</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Proc. Natl. Acad. Sci. U. S. A.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">PB</style></keyword><keyword><style  face="normal" font="default" size="100%">quantum well states</style></keyword><keyword><style  face="normal" font="default" size="100%">STABILITY</style></keyword><keyword><style  face="normal" font="default" size="100%">STM</style></keyword><keyword><style  face="normal" font="default" size="100%">SUPERCONDUCTIVITY</style></keyword><keyword><style  face="normal" font="default" size="100%">SURFACE</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2010</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jul</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000280144500012</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">29</style></number><volume><style face="normal" font="default" size="100%">107</style></volume><pages><style face="normal" font="default" size="100%">12761-12765</style></pages><isbn><style face="normal" font="default" size="100%">0027-8424</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;In this paper, we present the direct observation of quantum size effects (QSE) on the work function in ultrathin Pb films. By using scanning tunneling microscopy and spectroscopy, we show that the very existence of quantum well states (QWS) in these ultrathin films profoundly affects the measured tunneling decay constant kappa, resulting in a very rich phenomenon of &quot;quantum oscillations&quot; in kappa as a function of thickness, L, and bias voltage, V(s). More specifically, we find that the phase of the quantum oscillations in kappa vs. L depends sensitively upon the bias voltage, which often results in a total phase reversal at different biases. On the other hand, at very low sample bias (vertical bar V(s)vertical bar &amp;lt; 0.03 V) the measurement of kappa vs. L accurately reflects the quantum size effect on the work function. In particular, the minima in the quantum oscillations of kappa vs. L occur at the locations where QWS cross the Fermi energy, thus directly unraveling the QSE on the work function in ultrathin films, which was predicted more than three decades ago. This further clarifies several contradictions regarding the relationship between the QWS locations and the work function.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000280144500012</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 628TJTimes Cited: 4Cited Reference Count: 21Cited References:      Miller T, 2009, PHYS REV LETT, V102     Qin SY, 2009, SCIENCE, V324, P1314     Liu X, 2008, APPL PHYS LETT, V93     Ozer MM, 2007, SCIENCE, V316, P1594, DOI 10.1126/science.1142159     Ma XC, 2007, P NATL ACAD SCI USA, V104, P9204, DOI 10.1073/pnas.0611024104     Qi Y, 2007, APPL PHYS LETT, V90     Ozer MM, 2006, NAT PHYS, V2, P173, DOI 10.1038/nphys244     Eom D, 2006, PHYS REV LETT, V96, DOI 10.1103/PhysRevLett.96.027005     JIA Y, 2006, PHYS REV B, V74, DOI 10.1103/PhysRevB.74.035433     Czoschke P, 2004, PHYS REV LETT, V93, DOI 10.1103/PhysRevLett.93.036103     Paggel JJ, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.233403     Wei CM, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.233408     CHANG SH, 2002, PHYS REV B, V66     HUPALO M, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.161410     Su WB, 2001, PHYS REV LETT, V86, P5116, DOI 10.1103/PhysRevLett.86.5116     Luh DA, 2001, SCIENCE, V292, P1131, DOI 10.1126/science.292.5519.1131     Yeh V, 2000, PHYS REV LETT, V85, P5158, DOI 10.1103/PhysRevLett.85.5158     Zhang ZY, 1998, PHYS REV LETT, V80, P5381, DOI 10.1103/PhysRevLett.80.5381     Smith AR, 1996, SCIENCE, V273, P226, DOI 10.1126/science.273.5272.226     STROSCIO JA, 1986, PHYS REV LETT, V57, P2579, DOI 10.1103/PhysRevLett.57.2579     SCHULTE FK, 1976, SURF SCI, V55, P427, DOI 10.1016/0039-6028(76)90250-8Kim, Jungdae Qin, Shengyong Yao, Wang Niu, Qian Chou, M. Y. Shih, Chih-KangNSF[DMR-0906025, CMMI-0928664]; Welch Foundation[F-1672]; Texas Advanced Research Program[003658-0037-2007]; DOE[DE-FG02-97ER45632]This work was supported by NSF Grant DMR-0906025, CMMI-0928664, Welch Foundation F-1672, and Texas Advanced Research Program 003658-0037-2007. M.-Y.C. acknowledges support by DOE Grant DE-FG02-97ER45632.NATL ACAD SCIENCESWASHINGTON&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Kim, J|Qin, SY|Niu, Q|Shih, CK] Univ Texas Austin, Dept Phys, Austin, TX 78712 USA. [Yao, W] Univ Hong Kong, Dept Phys, Hong Kong, Hong Kong, Peoples R China. [Yao, W] Univ Hong Kong, Ctr Theoret &amp; Computat Phys, Hong Kong, Hong Kong, Peoples R China. [Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Shih, CK (reprint author), Univ Texas Austin, Dept Phys, Austin, TX 78712 USAshih@physics.utexas.edu</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Barraza-Lopez, S.</style></author><author><style face="normal" font="default" size="100%">Vanevic, M.</style></author><author><style face="normal" font="default" size="100%">Kindermann, M.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Effects of Metallic Contacts on Electron Transport through Graphene</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">DEVICES</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2010</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Feb</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000274664500047</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">7</style></number><volume><style face="normal" font="default" size="100%">104</style></volume><pages><style face="normal" font="default" size="100%">4</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We report on a first-principles study of the conductance through graphene suspended between Al contacts as a function of junction length, width, and orientation. The charge transfer at the leads and into the freestanding section gives rise to an electron-hole asymmetry in the conductance and in sufficiently long junctions induces two conductance minima at the energies of the Dirac points for suspended and clamped regions, respectively. We obtain the potential profile along a junction caused by doping and provide parameters for effective model calculations of the junction conductance with weakly interacting metallic leads.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000274664500047</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 557JDTimes Cited: 23Cited Reference Count: 33Cited References:      Blake P, 2009, SOLID STATE COMMUN, V149, P1068     Geim AK, 2009, SCIENCE, V324, P1530     Farmer DB, 2009, APPL PHYS LETT, V94     Khomyakov PA, 2009, PHYS REV B, V79     Ran QS, 2009, APPL PHYS LETT, V94     Golizadeh-Mojarad R, 2009, PHYS REV B, V79     Castro Neto AH, 2009, REV MOD PHYS, V81, P109     Farmer DB, 2009, NANO LETT, V9, P388     Huard B, 2008, PHYS REV B, V78, DOI 10.1103/PhysRevB.78.121402     Lee EJH, 2008, NAT NANOTECHNOL, V3, P486, DOI 10.1038/nnano.2008.172     Giovannetti G, 2008, PHYS REV LETT, V101     Danneau R, 2008, PHYS REV LETT, V100     Nemec N, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.125420     Martin J, 2008, NAT PHYS, V4, P144, DOI 10.1038/nphys781     WANG X, 2008, PHYS REV LETT, V100, DOI 10.1103/PhysRevLett.100.206803     Ozyilmaz B, 2007, PHYS REV LETT, V99     Avouris P, 2007, NAT NANOTECHNOL, V2, P605, DOI 10.1038/nnano.2007.300     Blanter YM, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.155433     Robinson JP, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.115430     Williams JR, 2007, SCIENCE, V317, P638, DOI 10.1126/science.1144657     Huard B, 2007, PHYS REV LETT, V98     Han MY, 2007, PHYS REV LETT, V98     Heersche HB, 2007, NATURE, V446, P56, DOI 10.1038/nature05555     Tworzydlo J, 2006, PHYS REV LETT, V96, DOI 10.1103/PhysRevLett.96.246802     Berger C, 2006, SCIENCE, V312, P1191, DOI 10.1126/science.1125925     Rocha AR, 2006, PHYS REV B, V73, DOI 10.1103/PhysRevB.73.085414     Rocha AR, 2005, NAT MATER, V4, P335, DOI 10.1038/nmat1349     Berger C, 2004, J PHYS CHEM B, V108, P19912, DOI 10.1021/jp040650f     Novoselov KS, 2004, SCIENCE, V306, P666, DOI 10.1126/science.1102896     Soler JM, 2002, J PHYS-CONDENS MAT, V14, P2745, DOI 10.1088/0953-8984/14/11/302     Junquera J, 2001, PHYS REV B, V64, DOI 10.1103/PhysRevB.64.235111     TROULLIER N, 1993, PHYS REV B, V43, P1991     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048Barraza-Lopez, Salvador Vanevic, Mihajlo Kindermann, Markus Chou, M. Y.Department of Energy[DE-FG02-97ER45632]; National Science Foundation[DMR-02-05328]; NCSA[TG-PHY090002]; NERSCWe thank L. Xian, K. Park, and E. Yepez for helpful discussions. This work is supported by the Department of Energy (Grant No. DE-FG02-97ER45632). We acknowledge interaction with the Georgia Tech MRSEC funded by the National Science Foundation (Grant No. DMR-02-05328) and computer support from Teragrid at NCSA (TG-PHY090002, Cobalt supercomputer) and NERSC.AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Barraza-Lopez, S|Vanevic, M|Kindermann, M|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. [Vanevic, M] Delft Univ Technol, Kavli Inst Nanosci, NL-2628 CJ Delft, Netherlands.Barraza-Lopez, S (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Yan, J. A.</style></author><author><style face="normal" font="default" size="100%">Ruan, W. Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Electron-phonon interactions for optical-phonon modes in few-layer graphene: First-principles calculations</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ab initio calculations</style></keyword><keyword><style  face="normal" font="default" size="100%">BILAYER GRAPHENE</style></keyword><keyword><style  face="normal" font="default" size="100%">conduction bands</style></keyword><keyword><style  face="normal" font="default" size="100%">electron-phonon interactions</style></keyword><keyword><style  face="normal" font="default" size="100%">graphene</style></keyword><keyword><style  face="normal" font="default" size="100%">GRAPHITE</style></keyword><keyword><style  face="normal" font="default" size="100%">monolayers</style></keyword><keyword><style  face="normal" font="default" size="100%">multilayers</style></keyword><keyword><style  face="normal" font="default" size="100%">RENORMALIZATION</style></keyword><keyword><style  face="normal" font="default" size="100%">SPECTROSCOPY</style></keyword><keyword><style  face="normal" font="default" size="100%">Temperature</style></keyword><keyword><style  face="normal" font="default" size="100%">valence bands</style></keyword><keyword><style  face="normal" font="default" size="100%">WALL CARBON NANOTUBES</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2009</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Mar</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000264768900150</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">11</style></number><volume><style face="normal" font="default" size="100%">79</style></volume><pages><style face="normal" font="default" size="100%">6</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We present a first-principles study of the electron-phonon (e-ph) interactions and their contributions to the linewidths for the optical-phonon modes at Gamma and K in one-layer to three-layer graphene. It is found that, due to the interlayer coupling and the stacking geometry, the high-frequency optical-phonon modes in few-layer graphene couple with different valence and conduction bands, giving rise to different e-ph interaction strengths for these modes. Some of the multilayer optical modes derived from the Gamma-E(2g) mode of monolayer graphene exhibit slightly higher frequencies and much reduced linewidths. In addition, the linewidths of K-A(1)(') related modes in multilayers depend on the stacking pattern and decrease with increasing layer numbers.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000264768900150</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 427GXTimes Cited: 9Cited Reference Count: 37Cited References:      Park CH, 2008, NANO LETT, V8, P4229, DOI 10.1021/nl801884n     Gonzalez J, 2008, PHYS REV LETT, V101     Hwang EH, 2008, PHYS REV LETT, V101     Yan J, 2008, PHYS REV LETT, V101     Zhou SY, 2008, PHYS REV LETT, V101     Tse WK, 2008, PHYS REV LETT, V101     Hwang EH, 2008, PHYS REV B, V77     Yan JA, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.125401     Calandra M, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.205411     Bonini N, 2007, PHYS REV LETT, V99     Park CH, 2007, PHYS REV LETT, V99     Bostwick A, 2007, SOLID STATE COMMUN, V143, P63, DOI 10.1016/j.ssc.2007.04.034     Ferrari AC, 2007, SOLID STATE COMMUN, V143, P47, DOI 10.1016/j.ssc.2007.03.052     Ohta T, 2007, PHYS REV LETT, V98     Yan J, 2007, PHYS REV LETT, V98     Akhmerov AR, 2007, PHYS REV LETT, V98     Rycerz A, 2007, NAT PHYS, V3, P172, DOI 10.1038/nphys547     Giustino F, 2007, PHYS REV LETT, V98     Ohta T, 2006, SCIENCE, V313, P951, DOI 10.1126/science.1130681     Latil S, 2006, PHYS REV LETT, V97, DOI 10.1103/PhysRevLett.97.036803     Lazzeri M, 2006, PHYS REV B, V73, DOI 10.1103/PhysRevB.73.155426     Lazzeri M, 2005, PHYS REV LETT, V95, DOI 10.1103/PhysRevLett.95.236802     Kampfrath T, 2005, PHYS REV LETT, V95, DOI 10.1103/PhysRevLett.95.187403     Zhang YB, 2005, APPL PHYS LETT, V86, DOI 10.1063/1.1862334     Berger C, 2004, J PHYS CHEM B, V108, P19912, DOI 10.1021/jp040650f     Piscanec S, 2004, PHYS REV LETT, V93, DOI 10.1103/PhysRevLett.93.185503     Novoselov KS, 2004, SCIENCE, V306, P666, DOI 10.1126/science.1102896     Mahan GD, 2003, PHYS REV B, V68, DOI 10.1103/PhysRevB.68.125409     Baroni S, 2001, REV MOD PHYS, V73, P515, DOI 10.1103/RevModPhys.73.515     Woods LM, 2000, PHYS REV B, V61, P10651, DOI 10.1103/PhysRevB.61.10651     Yao Z, 2000, PHYS REV LETT, V84, P2941, DOI 10.1103/PhysRevLett.84.2941     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     MENENDEZ J, 1984, PHYS REV B, V29, P2051, DOI 10.1103/PhysRevB.29.2051     GRIMVALL G, 1981, ELECT PHONON INTERAC     NEMANICH RJ, 1977, SOLID STATE COMMUN, V23, P117, DOI 10.1016/0038-1098(77)90663-9     ALLEN PB, 1974, PHYS REV B, V9, P4733, DOI 10.1103/PhysRevB.9.4733     ALLEN PB, 1972, PHYS REV B, V6, P2577, DOI 10.1103/PhysRevB.6.2577Yan, Jia-An Ruan, W. Y. Chou, M. Y.Department of Energy[DEFG02-97ER45632]; National Science Foundation[DMR-08-20382]; National Energy Research Scientific Computing Center (NERSC); U. S. Department of Energy[DE-AC03-76SF00098]; National Science Foundation Teragrid resourcesWe acknowledge helpful discussions with M. Wierzbowska and S. Piscanec. J. A. Y thanks F. Giustino and C.- H. Park for critical reading of the manuscript. This work is supported by the Department of Energy (Grant No. DEFG02-97ER45632) and by the National Science Foundation (Grant No. DMR-08-20382). The computation used resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the U. S. Department of Energy (Grant No. DE-AC03-76SF00098), and the National Science Foundation Teragrid resources.AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Yan, JA|Ruan, WY|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Yan, JA (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Ma, Z.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">First-principles investigation of sodium and lithium alloyed alanates</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Alloys and Compounds</style></secondary-title><alt-title><style face="normal" font="default" size="100%">J. Alloy. Compd.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">crystal structure</style></keyword><keyword><style  face="normal" font="default" size="100%">crystal-structure</style></keyword><keyword><style  face="normal" font="default" size="100%">First-principles calculation</style></keyword><keyword><style  face="normal" font="default" size="100%">FORMALISM</style></keyword><keyword><style  face="normal" font="default" size="100%">HYDRIDES</style></keyword><keyword><style  face="normal" font="default" size="100%">Hydrogen storage materials</style></keyword><keyword><style  face="normal" font="default" size="100%">HYDROGEN-STORAGE MATERIALS</style></keyword><keyword><style  face="normal" font="default" size="100%">METALS</style></keyword><keyword><style  face="normal" font="default" size="100%">NEUTRON-DIFFRACTION</style></keyword><keyword><style  face="normal" font="default" size="100%">Phase interpolation</style></keyword><keyword><style  face="normal" font="default" size="100%">TOTAL-ENERGY CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">WAVE BASIS-SET</style></keyword><keyword><style  face="normal" font="default" size="100%">X-RAY</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2009</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jun</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000267063300147</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">1-2</style></number><volume><style face="normal" font="default" size="100%">479</style></volume><pages><style face="normal" font="default" size="100%">678-683</style></pages><isbn><style face="normal" font="default" size="100%">0925-8388</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We present a first-principles investigation to study the possible alloy phases of sodium and lithium alanates. Structural and energetics properties of alloy systems Na(1-x)Li(x)AlH(4) and Na(3(1-x))Li(3x)AlH(6) are studied via phase interpolation. Alloy system Na(1-x)Li(x)AlH(4) is found to have a small mixing energy (&amp;lt;5 kj/mol). The equilibrium structure undergoes a transition from a tetragonal structure to a monoclinic structure between x = 0.25 and 0.5. Within each structure the cell volume decreases with increasing x, which can be explained by Li having a smaller ion size than Na. Alloy system Na(3(1-x))Li(3x)AlH(6) is also studied, and one intermediate composition Na(2)LiAlH(6) is found to be stable in agreement with experimental findings. (C) 2009 Elsevier B.V. All rights reserved.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000267063300147</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 458XRTimes Cited: 1Cited Reference Count: 23Cited References:      Graetz J, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.184115     Brinks HW, 2005, J ALLOY COMPD, V392, P27, DOI 10.1016/j.jallcom.2004.09.006     Fossdal A, 2005, J ALLOY COMPD, V387, P47, DOI 10.1016/j.jallcom.2004.06.050     Peles A, 2004, PHYS REV B, V70, DOI 10.1103/PhysRevB.70.165105     Lovvik OM, 2004, EUROPHYS LETT, V67, P607, DOI 10.1209/epl/i2004-10105-x     de Dompablo MEAY, 2004, J ALLOY COMPD, V364, P6     Vajeeston P, 2003, PHYS REV B, V68, DOI 10.1103/PhysRevB.68.212101     Hauback BC, 2003, J ALLOY COMPD, V358, P142, DOI 10.1016/S0925-8388(03)00136-1     Brinks HW, 2003, J ALLOY COMPD, V354, P143, DOI 10.1016/S0925-8388(02)01348-8     ZUTTEL A, 2003, MATER TODAY, V6, P24, DOI 10.1016/S1369-7021(03)00922-2     Hauback BC, 2002, J ALLOY COMPD, V346, P184, DOI 10.1016/S0925-8388(02)00517-0     Schlapbach L, 2001, NATURE, V414, P353, DOI 10.1038/35104634     Ronnebro E, 2000, J ALLOY COMPD, V299, P101, DOI 10.1016/S0925-8388(99)00665-9     Zaluski L, 1999, J ALLOY COMPD, V290, P71, DOI 10.1016/S0925-8388(99)00211-X     Bogdanovic B, 1997, J ALLOY COMPD, V253, P1, DOI 10.1016/S0925-8388(96)03049-6     Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865     Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     PERDEW JP, 1991, PHYS REV LETT, V66, P508, DOI 10.1103/PhysRevLett.66.508     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009     HOHENBERG P, 1965, PHYS REV A, V140, P1133     SANDROCK G, 17 IEAMa, Zhu Chou, M. Y.US Department of Energy (DOE)[DE-FG02-05ER46229]This work is supported by the US Department of Energy (DOE) under Grant No. DE-FG02-05ER46229. Calculational resources at the National Energy Research Scientific Computing Center (NERSC) are acknowledged.ELSEVIER SCIENCE SALAUSANNE&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Ma, Z|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Ma, Z (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA, USAmazhu08@gmail.com</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Zeng, L.</style></author><author><style face="normal" font="default" size="100%">Geist, W.</style></author><author><style face="normal" font="default" size="100%">Ruan, W. Y.</style></author><author><style face="normal" font="default" size="100%">Umrigar, C. J.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Path to Wigner localization in circular quantum dots</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ARTIFICIAL ATOMS</style></keyword><keyword><style  face="normal" font="default" size="100%">PHASE-TRANSITIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">SINGLE</style></keyword><keyword><style  face="normal" font="default" size="100%">SYMMETRY-BREAKING</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2009</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jun</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000267699500104</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">23</style></number><volume><style face="normal" font="default" size="100%">79</style></volume><pages><style face="normal" font="default" size="100%">5</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Accurate multideterminant ground-state energies of circular quantum dots containing N &amp;lt;= 13 electrons as a function of interaction strength have been evaluated by the diffusion quantum Monte Carlo method. Two unique features are found for these confined two-dimensional systems: (1) as the electron density decreases, the quantum dots favor states with zero orbital angular momentum (L = 0); and (2) for some values of N, the ground state cannot be fully spin-polarized because of a symmetry constraint.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000267699500104</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 466XUTimes Cited: 6Cited Reference Count: 31Cited References:      Guclu AD, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.041301     Ghosal A, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.085341     Ghosal A, 2006, NAT PHYS, V2, P336, DOI 10.1038/nphys293     Weiss S, 2005, PHYS REV B, V72, DOI 10.1103/PhysRevB.72.245301     Yannouleas C, 2004, PHYS REV B, V70, DOI 10.1103/PhysRevB.70.235319     Yannouleas C, 2004, PHYS REV B, V69, DOI 10.1103/PhysRevB.69.113306     Reusch B, 2003, EUROPHYS LETT, V64, P84, DOI 10.1209/epl/i2003-00137-2     Yannouleas C, 2003, PHYS REV B, V68, DOI 10.1103/PhysRevB.68.035325     Yannouleas C, 2003, PHYS REV B, V68, DOI 10.1103/PhysRevB.68.035326     Mikhailov SA, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.153313     Reimann SM, 2002, REV MOD PHYS, V74, P1283, DOI 10.1103/RevModPhys.74.1283     Yannouleas C, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.115315     Filinov AV, 2001, PHYS REV LETT, V86, P3851, DOI 10.1103/PhysRevLett.86.3851     Bernu B, 2001, PHYS REV LETT, V86, P870, DOI 10.1103/PhysRevLett.86.870     Pederiva F, 2000, PHYS REV B, V62, P8120, DOI 10.1103/PhysRevB.62.8120     Reimann SM, 2000, PHYS REV B, V62, P8108, DOI 10.1103/PhysRevB.62.8108     Egger R, 1999, PHYS REV LETT, V83, P462, DOI 10.1103/PhysRevLett.83.462     Yannouleas C, 1999, PHYS REV LETT, V82, P5325, DOI 10.1103/PhysRevLett.82.5325     Egger R, 1999, PHYS REV LETT, V82, P3320, DOI 10.1103/PhysRevLett.82.3320     Kouwenhoven LP, 1997, SCIENCE, V278, P1788, DOI 10.1126/science.278.5344.1788     Muller HM, 1996, PHYS REV B, V54, P14532, DOI 10.1103/PhysRevB.54.14532     Ashoori RC, 1996, NATURE, V379, P413, DOI 10.1038/379413a0     JAIN JK, 1995, EUROPHYS LETT, V29, P321, DOI 10.1209/0295-5075/29/4/009     FERCONI M, 1994, PHYS REV B, V50, P14722, DOI 10.1103/PhysRevB.50.14722     BEDANOV VM, 1994, PHYS REV B, V49, P2667, DOI 10.1103/PhysRevB.49.2667     KASTNER MA, 1993, PHYS TODAY, V46, P24, DOI 10.1063/1.881393     KASTNER MA, 1992, REV MOD PHYS, V64, P849, DOI 10.1103/RevModPhys.64.849     ASHOORI RC, 1992, PHYS REV LETT, V68, P3088, DOI 10.1103/PhysRevLett.68.3088     MEIRAV U, 1990, PHYS REV LETT, V65, P771, DOI 10.1103/PhysRevLett.65.771     JAIN JK, 1989, PHYS REV LETT, V63, P199, DOI 10.1103/PhysRevLett.63.199     LAUGHLIN RB, 1983, PHYS REV LETT, V50, P1395, DOI 10.1103/PhysRevLett.50.1395Zeng, Lang Geist, W. Ruan, W. Y. Umrigar, C. J. Chou, M. Y.U.S. Department of Energy[DE-FG0297ER45632]; National Science Foundation[DMR-02-05328]; National Energy Research Scientific Computing Center (NERSC)``We thank Constantine Yannouleas and Uzi Landman for helpful discussions. This work is supported in part by the U.S. Department of Energy under Grant No. DE-FG0297ER45632, the National Science Foundation under Grant No. DMR-02-05328, and the National Energy Research Scientific Computing Center (NERSC)AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Zeng, L|Geist, W|Ruan, WY|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. [Umrigar, CJ] Cornell Univ, Atom &amp; Solid State Phys Lab, Ithaca, NY 14853 USA.Zeng, L (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Miller, T.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Chiang, T. C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Phase Relations Associated with One-Dimensional Shell Effects in Thin Metal Films</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">NANOSTRUCTURES</style></keyword><keyword><style  face="normal" font="default" size="100%">PHYSICS</style></keyword><keyword><style  face="normal" font="default" size="100%">QUANTUM-WELL STATES</style></keyword><keyword><style  face="normal" font="default" size="100%">STABILITY</style></keyword><keyword><style  face="normal" font="default" size="100%">SUPERCONDUCTIVITY</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2009</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jun</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000266977500050</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">23</style></number><volume><style face="normal" font="default" size="100%">102</style></volume><pages><style face="normal" font="default" size="100%">4</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The physical and chemical properties of thin metal films show damped oscillations as a function of film thickness (one-dimensional shell effects). While the oscillation period, determined by subband crossings of the Fermi level, is the same for all properties, the phases can be different. Specifically, oscillations in the work function and surface energy are offset by 1/4 of a period. For Pb(111) films, this offset is similar to 0.18 monolayers, a seemingly very small effect. However, aliasing caused by the discrete atomic layer structure leads to striking out-of-phase beating patterns displayed by these two quantities.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000266977500050</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 457ZITimes Cited: 11Cited Reference Count: 25Cited References:      Ozer MM, 2007, SCIENCE, V316, P1594, DOI 10.1126/science.1142159     Ma XC, 2007, P NATL ACAD SCI USA, V104, P9204, DOI 10.1073/pnas.0611024104     Tringides MC, 2007, PHYS TODAY, V60, P50, DOI 10.1063/1.2731973     Eom D, 2006, PHYS REV LETT, V96, DOI 10.1103/PhysRevLett.96.027005     Czoschke P, 2005, PHYS REV B, V72, DOI 10.1103/PhysRevB.72.075402     Chiang TC, 2004, SCIENCE, V306, P1900, DOI 10.1126/science.1106675     Guo Y, 2004, SCIENCE, V306, P1915, DOI 10.1126/science.1105130     Czoschke P, 2004, PHYS REV LETT, V93, DOI 10.1103/PhysRevLett.93.036103     HARRIS FJ, 2004, MULTIRATE SIGNAL PRO, P23402     Wei CM, 2003, PHYS REV B, V68, DOI 10.1103/PhysRevB.68.125406     Paggel JJ, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.233403     Wu YZ, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.245418     Mans A, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.195410     Luh DA, 2002, PHYS REV LETT, V88, DOI 10.1103/PhysRevLett.88.256802     Matsuda I, 2002, PHYS REV B, V65, DOI 10.1103/PhysRevB.65.085327     Milun M, 2002, REP PROG PHYS, V65, P99, DOI 10.1088/0034-4885/65/2/201     Aballe L, 2001, PHYS REV LETT, V87, DOI 10.1103/PhysRevLett.87.156801     Luh DA, 2001, SCIENCE, V292, P1131, DOI 10.1126/science.292.5519.1131     Chiang TC, 2000, SURF SCI REP, V39, P181, DOI 10.1016/S0167-5729(00)00006-6     LINDGREN SA, 2000, HDB SURFACE SCI, V2, P23402     Himpsel FJ, 1998, ADV PHYS, V47, P511, DOI 10.1080/000187398243519     PRESS WH, 1992, NUMERICAL RECIPES FO, P23402     TRIVEDI N, 1988, PHYS REV B, V38, P12298, DOI 10.1103/PhysRevB.38.12298     SCHULTE FK, 1976, SURF SCI, V55, P427, DOI 10.1016/0039-6028(76)90250-8     BLATT JM, 1963, PHYS REV LETT, V10, P332, DOI 10.1103/PhysRevLett.10.332Miller, T. Chou, M. Y. Chiang, T. -C.U. S. Department of Energy[FG02-07ER46383, DE-FG02-97ER45632]; ACS Petroleum Research Fund; U. S. National Science Foundation[DMR-0503323, DMR-05-37588]This work is supported by the U. S. Department of Energy ( Grant No. DE-FG02-07ER46383 for T.-C. C. and Grant No. DE-FG02-97ER45632 for M. Y. C.). We acknowledge the ACS Petroleum Research Fund and the U. S. National Science Foundation ( Grant No. DMR-0503323) for partial support of the equipment and personnel at the Synchrotron Radiation Center ( SRC). The SRC is supported by the U. S. National Science Foundation ( Grant No. DMR-05-37588). We acknowledge helpful discussions with C. Ken Shih.AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Miller, T|Chiang, TC] Univ Illinois, Dept Phys, Urbana, IL 61801 USA. [Miller, T|Chiang, TC] Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA. [Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Chiang, TC (reprint author), Univ Illinois, Dept Phys, 1110 W Green St, Urbana, IL 61801 USAtcchiang@illinois.edu</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chiang, T. C.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Quantum size effects in metal thin films: Electronic structure, stability, superconductivity, and pseudogaps</style></title><secondary-title><style face="normal" font="default" size="100%">Abstracts of Papers of the American Chemical Society</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Abstr. Pap. Am. Chem. Soc.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">2009</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Aug</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000207861909648</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">238</style></volume><pages><style face="normal" font="default" size="100%">1</style></pages><isbn><style face="normal" font="default" size="100%">0065-7727</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Meeting Abstract</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000207861909648</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: V16HYTimes Cited: 0Cited Reference Count: 0Chiang, Tai C. Chou, Mei-YinAMER CHEMICAL SOCWASHINGTON&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Chiang, TC] Univ Illinois, Dept Phys, Urbana, IL 61801 USA. [Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.tcchiang@illinois.edu meiyin.chou@physics.gatech.edu</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Yan, J. A.</style></author><author><style face="normal" font="default" size="100%">Xian, L. D.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Structural and Electronic Properties of Oxidized Graphene</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">GRAPHITE OXIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">MODEL</style></keyword><keyword><style  face="normal" font="default" size="100%">NANOSHEETS</style></keyword><keyword><style  face="normal" font="default" size="100%">SHEETS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2009</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Aug</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000269288500053</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">8</style></number><volume><style face="normal" font="default" size="100%">103</style></volume><pages><style face="normal" font="default" size="100%">4</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We have systematically investigated the effect of oxidation on the structural and electronic properties of graphene based on first-principles calculations. Energetically favorable atomic configurations and building blocks are identified, which contain epoxide and hydroxyl groups in close proximity with each other. Different arrangements of these units yield a local-density approximation band gap over a range of a few eV. These results suggest the possibility of creating and tuning the band gap in graphene by varying the oxidation level and the relative amount of epoxide and hydroxyl functional groups on the surface.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000269288500053</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 487PYTimes Cited: 39Cited Reference Count: 27Cited References:      Elias DC, 2009, SCIENCE, V323, P610     Jung I, 2008, NANO LETT, V8, P4283, DOI 10.1021/nl8019938     Cai WW, 2008, SCIENCE, V321, P1815, DOI 10.1126/science.1162369     Boukhvalov DW, 2008, J AM CHEM SOC, V130, P10697, DOI 10.1021/ja8021686     Wu XS, 2008, PHYS REV LETT, V101     Eda G, 2008, NAT NANOTECHNOL, V3, P270, DOI 10.1038/nnano.2008.83     Pandey D, 2008, SURF SCI, V602, P1607, DOI 10.1016/j.susc.2008.02.025     Li XL, 2008, SCIENCE, V319, P1229, DOI 10.1126/science.1150878     Li D, 2008, NAT NANOTECHNOL, V3, P101, DOI 10.1038/nnano.2007.451     Kudin KN, 2008, NANO LETT, V8, P36, DOI 10.1021/nl071822y     Gilje S, 2007, NANO LETT, V7, P3394, DOI 10.1021/nl0717715     Gomez-Navarro C, 2007, NANO LETT, V7, P3499, DOI 10.1021/nl072090c     Giovannetti G, 2007, PHYS REV B, V76     de Heer WA, 2007, SOLID STATE COMMUN, V143, P92, DOI 10.1016/j.ssc.2007.04.023     Stankovich S, 2007, CARBON, V45, P1558, DOI 10.1016/j.carbon.2007.02.034     Han MY, 2007, PHYS REV LETT, V98     Geim AK, 2007, NAT MATER, V6, P183, DOI 10.1038/nmat1849     Ohta T, 2006, SCIENCE, V313, P951, DOI 10.1126/science.1130681     Li JL, 2006, PHYS REV LETT, V96, DOI 10.1103/PhysRevLett.96.176101     Schniepp HC, 2006, J PHYS CHEM B, V110, P8535, DOI 10.1021/jp060936f     Lerf A, 1998, J PHYS CHEM B, V102, P4477, DOI 10.1021/jp9731821     He HY, 1998, CHEM PHYS LETT, V287, P53, DOI 10.1016/S0009-2614(98)00144-4     NAKAJIMA T, 1994, CARBON, V32, P469, DOI 10.1016/0008-6223(94)90168-6     KRESSE G, 1993, PHYS REV B, V47, P558, DOI 10.1103/PhysRevB.47.558     MERMOUX M, 1991, CARBON, V29, P469, DOI 10.1016/0008-6223(91)90216-6     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     NAKAJIMA T, 1988, CARBON, V26, P357, DOI 10.1016/0008-6223(88)90227-8Yan, Jia-An Xian, Lede Chou, M. Y.Department of Energy[DE-FG02-97ER45632]; National Science Foundation[DMR-08-20382]; Office of Science of the U. S. Department of Energy[DE-AC02-05CH11231]We acknowledge stimulating discussions with W. de Heer, C. Berger, X. Wu, and M. Sprinkle. J. A. Y. thanks D. Pandey for sending a copy of their paper. This work is supported by the Department of Energy (Grant No. DEFG02-97ER45632). L. X. acknowledges support from the Georgia Tech MRSEC funded by the National Science Foundation (Grant No. DMR-08-20382). This research used computational resources at the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U. S. Department of Energy under Contract No. DE-AC02-05CH11231, and the National Science Foundation TeraGrid resources provided by the Texas Advanced Computing Center (TACC).AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Yan, JA|Xian, LD|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Yan, JA (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Yan, J. A.</style></author><author><style face="normal" font="default" size="100%">Xian, L. D.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Tuning the energy gap in graphene by oxidation</style></title><secondary-title><style face="normal" font="default" size="100%">Abstracts of Papers of the American Chemical Society</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Abstr. Pap. Am. Chem. Soc.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">2009</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Aug</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000207861909365</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">238</style></volume><pages><style face="normal" font="default" size="100%">1</style></pages><isbn><style face="normal" font="default" size="100%">0065-7727</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Meeting Abstract</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000207861909365</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: V16HYTimes Cited: 0Cited Reference Count: 0Yan, Jia-An Xian, Lede Chou, Mei-YinAMER CHEMICAL SOCWASHINGTON&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Yan, JA|Xian, LD|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.jy80@mail.gatech.edu Lede.Xian@gatech.edu meiyin.chou@physics.gatech.edu</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Ma, Z.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Low-energy ordered structures of Li(2)Mg(NH)(2)</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Applied Physics</style></secondary-title><alt-title><style face="normal" font="default" size="100%">J. Appl. Phys.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ABSORPTION</style></keyword><keyword><style  face="normal" font="default" size="100%">COMPLEX</style></keyword><keyword><style  face="normal" font="default" size="100%">crystal-structure</style></keyword><keyword><style  face="normal" font="default" size="100%">DESORPTION</style></keyword><keyword><style  face="normal" font="default" size="100%">HYDRIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">HYDROGEN STORAGE-SYSTEM</style></keyword><keyword><style  face="normal" font="default" size="100%">MIXTURES</style></keyword><keyword><style  face="normal" font="default" size="100%">N-H SYSTEM</style></keyword><keyword><style  face="normal" font="default" size="100%">NITRIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">WAVE BASIS-SET</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2008</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Oct</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000260572100036</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">8</style></number><volume><style face="normal" font="default" size="100%">104</style></volume><pages><style face="normal" font="default" size="100%">6</style></pages><isbn><style face="normal" font="default" size="100%">0021-8979</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The Li-Mg-N-H system has been identified as a promising hydrogen storage material due to its moderate operation conditions as well as the high capacity and reversibility. Recently Rijssenbeek et al. [J. Alloys Compd. 454, 233 (2008)] reported that Li(2)Mg(NH)(2) has disordered cation and vacancy arrangements at room temperature and above. We present our first-principles calculations to investigate a series of ordered low-energy configurations for this compound. Specific local orderings are found in the cation-vacancy arrangement, shedding light on the experimental disordered structure models. A possible ordered phase at low temperature is proposed based on these local orderings. Reaction energetics and phase stability are further discussed. (c) 2008 American Institute of Physics. [DOI: 10.1063/1.3003067]&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000260572100036</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 367SGTimes Cited: 2Cited Reference Count: 36Cited References:      Rijssenbeek J, 2008, J ALLOY COMPD, V454, P233, DOI 10.1016/j.jallcom.2006.12.008     Wang Y, 2007, PHYS REV B, V76     Yang J, 2007, J ALLOY COMPD, V430, P334, DOI 10.1016/j.jallcom.2006.05.039     Sorby MH, 2007, J ALLOY COMPD, V428, P297, DOI 10.1016/j.jallcom.2006.03.037     Balogh MP, 2006, J ALLOY COMPD, V420, P326, DOI 10.1016/j.jallcom.2005.11.018     Leng H, 2006, J PHYS CHEM B, V110, P12964, DOI 10.1021/jp061120h     Xiong ZT, 2006, J ALLOY COMPD, V417, P190, DOI 10.1016/j.jallcom.2005.07.072     Magyari-Kope B, 2006, PHYS REV B, V73, DOI 10.1103/PhysRevB.73.220101     Alapati SV, 2006, J PHYS CHEM B, V110, P8769, DOI 10.1021/jp060482m     Luo WF, 2006, J ALLOY COMPD, V407, P274, DOI 10.1016/j.jallcom.2005.06.046     Luo W, 2005, J ALLOY COMPD, V404, P392, DOI 10.1016/j.jallcom.2005.01.131     Herbst JF, 2005, PHYS REV B, V72, DOI 10.1103/PhysRevB.72.125120     Ichikawa T, 2005, J ALLOY COMPD, V400, P245, DOI 10.1016/j.jallcom.2005.03.068     Xiong ZT, 2005, J ALLOY COMPD, V398, P235, DOI 10.1016/j.jallcom.2005.02.010     Xiong ZT, 2005, J ALLOY COMPD, V395, P209, DOI 10.1016/j.jallcom.2004.10.062     Pinkerton FE, 2005, J PHYS CHEM B, V109, P6, DOI 10.1021/jp0455475     Nakamori Y, 2005, APPL PHYS A-MATER, V80, P1, DOI 10.1007/s00339-004-3002-6     Nakamori Y, 2004, J POWER SOURCES, V138, P309, DOI 10.1016/j.jpowsour.2004.06.026     Luo WF, 2004, J ALLOY COMPD, V381, P284, DOI 10.1016/j.jallcom.2004.03.119     Nakamori Y, 2004, J ALLOY COMPD, V377, pL1, DOI 10.1016/j.jallcom.2004.01.038     Xiong ZT, 2004, ADV MATER, V16, P1522, DOI 10.1002/adma.200400571     Leng HY, 2004, J PHYS CHEM B, V108, P8763, DOI 10.1021/jp048002j     Nakamori Y, 2004, J ALLOY COMPD, V370, P271, DOI 10.1016/j.jallcom.2003.08.089     Nakamori Y, 2004, MAT SCI ENG B-SOLID, V108, P48, DOI 10.1016/j.mseb.2003.10.044     Ichikawa T, 2004, J ALLOY COMPD, V365, P271, DOI 10.1016/S0925-8388(03)00637-6     Chen P, 2003, J PHYS CHEM B, V107, P10967, DOI 10.1021/jp034149j     Xiong ZT, 2003, J MATER CHEM, V13, P1676, DOI 10.1039/b211563h     Chen P, 2002, NATURE, V420, P302, DOI 10.1038/nature01210     Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865     Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     BLOCHL PE, 1994, PHYS REV B, V50, P17953, DOI 10.1103/PhysRevB.50.17953     IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009     SHANNON RD, 1976, THEOR GEN CRYSTALLOG, V32, P751     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864Ma, Zhu Chou, M. Y.US Department of Energy[DE-FG02-05ER46229]We are grateful to Job Rijssenbeek for the stimulation discussions. Discussions with Dr. Yan Wang are also acknowledged. This work is supported by the US Department of Energy (DOE) under Grant No. DE-FG02-05ER46229. Computational resources at the National Energy Research Scientific Computing Center (NERSC) are acknowledged.AMER INST PHYSICSMELVILLE&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Ma, Z|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Ma, Z (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USAmazhu08@gmail.com</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Huang, L.</style></author><author><style face="normal" font="default" size="100%">Lu, N.</style></author><author><style face="normal" font="default" size="100%">Yan, J. A.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Wang, C. Z.</style></author><author><style face="normal" font="default" size="100%">Ho, K. M.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Size- and strain-dependent electronic structures in H-passivated Si 112 nanowires</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physical Chemistry C</style></secondary-title><alt-title><style face="normal" font="default" size="100%">J. Phys. Chem. C</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">FIELD-EFFECT TRANSISTORS</style></keyword><keyword><style  face="normal" font="default" size="100%">NANOSENSORS</style></keyword><keyword><style  face="normal" font="default" size="100%">PSEUDOPOTENTIALS</style></keyword><keyword><style  face="normal" font="default" size="100%">SILICON NANOWIRES</style></keyword><keyword><style  face="normal" font="default" size="100%">TRANSITION</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2008</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Oct</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000259760100012</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">40</style></number><volume><style face="normal" font="default" size="100%">112</style></volume><pages><style face="normal" font="default" size="100%">15680-15683</style></pages><isbn><style face="normal" font="default" size="100%">1932-7447</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Using first-principles calculations within density functional theory, we have investigated the electronic properties of H-passivated Si nanowires (SiNWs) oriented along the 112 direction, with the atomic geometries retrieved via global search using genetic algorithm. We show that [112] SiNWs have an indirect band gap in the ultrathin diameter regime, whereas the energy difference between the direct and indirect fundamental band gaps progressively decreases as the wire size increases, indicating that larger [112] SiNWs could have a quasi-direct band gap. We further show that this quasi-direct gap feature can be enhanced when applying uniaxial compressive stress along the wire axis. Moreover, our calculated results also reveal that the electronic band structure is sensitive to the change of the aspect ratio of the cross sections.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000259760100012</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 356DYTimes Cited: 8Cited Reference Count: 30Cited References:      LU AJ, 2008, NANOTECHNOLOGY, V9, P35708     Ng MF, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.155435     Rurali R, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.113303     Yan JA, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.115319     Lu N, 2007, J PHYS CHEM C, V111, P7933, DOI 10.1021/jp072519o     Goldberger J, 2006, NANO LETT, V6, P973, DOI 10.1021/nl060166j     Niquet YM, 2006, PHYS REV B, V73, DOI 10.1103/PhysRevB.73.165319     Chan TL, 2006, NANO LETT, V6, P277, DOI 10.1021/nl0522633     LI J, 2006, PHYS REV B, V74, P75333     PONOMAREVA L, 2006, PHYS REV B, V74     VO T, 2006, PHYS REV B, V74, P45116     Koo SM, 2005, NANO LETT, V5, P2519, DOI 10.1021/nl051855i     Migas DB, 2005, J APPL PHYS, V98, DOI 10.1063/1.2039275     RURALI R, 2005, PHYS REV LETT, V94, P26805     Zhao XY, 2004, PHYS REV LETT, V92, DOI 10.1103/PhysRevLett.92.236805     Hahm J, 2004, NANO LETT, V4, P51, DOI 10.1021/nl034853b     Ma DDD, 2003, SCIENCE, V299, P1874, DOI 10.1126/science.1080313     Cui Y, 2003, NANO LETT, V3, P149, DOI 10.1021/nl025875l     Williamson AJ, 2002, PHYS REV LETT, V89, DOI 10.1103/PhysRevLett.89.196803     Cui Y, 2001, SCIENCE, V293, P1289, DOI 10.1126/science.1062711     Cui Y, 2001, SCIENCE, V291, P851, DOI 10.1126/science.291.5505.851     Ho KM, 1998, NATURE, V392, P582     PIMPINELLI A, 1998, PHYS CRYSTAL GROWTH, pCH3     KRESSE G, 1994, J PHYS-CONDENS MAT, V6, P8245, DOI 10.1088/0953-8984/6/40/015     KRESSE G, 1994, PHYS REV B, V49, P14251, DOI 10.1103/PhysRevB.49.14251     KRESSE G, 1994, J COMPUT MAT SCI, V6, P15     DELERUE C, 1993, PHYS REV B, V48, P11024, DOI 10.1103/PhysRevB.48.11024     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     HYBERTSEN MS, 1986, PHYS REV B, V34, P5390, DOI 10.1103/PhysRevB.34.5390     MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI 10.1103/PhysRevB.13.5188Huang, Li Lu, Ning Yan, Jia-An Chou, M. Y. Wang, Cai-Zhuang Ho, Kai-MingU.S. Department of Energy by Iowa State University[DE-AC02-07CH11358]; National Science Foundation[DMR-02-05328]; Department of Energy[DE-FG02-97ER45632, DE-AC03-76SF00098]; National Energy Research Supercomputing Center (NERSC); San Diego Supercomputer Center (SDSC)Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. This work was also supported by the National Science Foundation (Grant No. DMR-02-05328) and the Department of Energy (Grant No. DE-FG02-97ER45632 and Computational Materials Science Network). The computation used resources of the National Energy Research Supercomputing Center (NERSC), which is supported by the Department of Energy (Grant No. DE-AC03-76SF00098), and the San Diego Supercomputer Center (SDSC).AMER CHEMICAL SOCWASHINGTON&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Huang, L|Lu, N|Wang, CZ|Ho, KM] US DOE, Ames Lab, Ames, IA 50011 USA. [Huang, L|Yan, JA|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. [Lu, N|Wang, CZ|Ho, KM] Iowa State Univ, Dept Phys, Ames, IA 50011 USA.Huang, L (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Yang, L.</style></author><author><style face="normal" font="default" size="100%">Musin, R. N.</style></author><author><style face="normal" font="default" size="100%">Wang, X. Q.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Quantum confinement effect in Si/Ge core-shell nanowires: First-principles calculations</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">FIELD-EFFECT TRANSISTORS</style></keyword><keyword><style  face="normal" font="default" size="100%">GROWTH</style></keyword><keyword><style  face="normal" font="default" size="100%">HETEROSTRUCTURES</style></keyword><keyword><style  face="normal" font="default" size="100%">SEMICONDUCTORS</style></keyword><keyword><style  face="normal" font="default" size="100%">TOTAL-ENERGY CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">WAVE BASIS-SET</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2008</style></year><pub-dates><date><style  face="normal" font="default" size="100%">May</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000256971600104</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">19</style></number><volume><style face="normal" font="default" size="100%">77</style></volume><pages><style face="normal" font="default" size="100%">5</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The electronic structure of Si/Ge core-shell nanowires along the [110] and [111] directions are studied with first-principles calculations. We identify the near-gap electronic states that are spatially separated within the core or the shell region, making it possible for a dopant to generate carriers in a different region. The confinement energies of these core and shell states provide an operational definition of the &quot;band offset,&quot; which is not only size dependent but also component dependent. The optimal doping strategy in Si/Ge core-shell nanowires is proposed based on these energy results.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000256971600104</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 316TCTimes Cited: 24Cited Reference Count: 24Cited References:      Yan JA, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.115319     Bruno M, 2007, PHYS REV LETT, V98     Vo T, 2006, PHYS REV B, V74, DOI 10.1103/PhysRevB.74.045116     Xiang J, 2006, NATURE, V441, P489, DOI 10.1038/nature04796     Bruno M, 2005, PHYS REV B, V72, DOI 10.1103/PhysRevB.72.153310     Noborisaka J, 2005, APPL PHYS LETT, V87, DOI 10.1063/1.2035332     Lu W, 2005, P NATL ACAD SCI USA, V102, P10046, DOI 10.1073/pnas.0504581102     Glazov MM, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.155313     Musin RN, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.155318     Rurali R, 2005, PHYS REV LETT, V94, DOI 10.1103/PhysRevLett.94.026805     Zhao XY, 2004, PHYS REV LETT, V92, DOI 10.1103/PhysRevLett.92.236805     Greytak AB, 2004, APPL PHYS LETT, V84, P4176, DOI 10.1063/1.1755846     Cui Y, 2003, NANO LETT, V3, P149, DOI 10.1021/nl025875l     Lauhon LJ, 2002, NATURE, V420, P57, DOI 10.1038/nature01141     Bjork MT, 2002, APPL PHYS LETT, V80, P1058     Gudiksen MS, 2002, NATURE, V415, P617, DOI 10.1038/415617a     Duan XF, 2001, NATURE, V409, P66, DOI 10.1038/35051047     Chang CL, 1998, APPL PHYS LETT, V73, P3568, DOI 10.1063/1.122809     Schaffler F, 1997, SEMICOND SCI TECH, V12, P1515, DOI 10.1088/0268-1242/12/12/001     Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     TSERBAK C, 1995, SEMICOND SCI TECH, V10, P1604, DOI 10.1088/0268-1242/10/12/008     HYBERTSEN MS, 1986, PHYS REV B, V34, P5390, DOI 10.1103/PhysRevB.34.5390     VANDEWALLE CG, 1986, PHYS REV B, V34, P5621, DOI 10.1103/PhysRevB.34.5621Yang, Li Musin, Ryza N. Wang, Xiao-Qian Chou, M. Y.AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Yang, L|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. [Musin, RN|Wang, XQ] Clark Atlanta Univ, Dept Phys, Atlanta, GA 30314 USA. [Musin, RN|Wang, XQ] Clark Atlanta Univ, Ctr Funct Nanoscale Mat, Atlanta, GA 30314 USA.Yang, L (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Yan, J. A.</style></author><author><style face="normal" font="default" size="100%">Ruan, W. Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Phonon dispersions and vibrational properties of monolayer, bilayer, and trilayer graphene: Density-functional perturbation theory</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">carbon</style></keyword><keyword><style  face="normal" font="default" size="100%">DYNAMICS</style></keyword><keyword><style  face="normal" font="default" size="100%">EPITAXIAL GRAPHENE</style></keyword><keyword><style  face="normal" font="default" size="100%">GAS</style></keyword><keyword><style  face="normal" font="default" size="100%">GRAPHITE</style></keyword><keyword><style  face="normal" font="default" size="100%">LAYER</style></keyword><keyword><style  face="normal" font="default" size="100%">RAMAN-SPECTROSCOPY</style></keyword><keyword><style  face="normal" font="default" size="100%">SCATTERING</style></keyword><keyword><style  face="normal" font="default" size="100%">SURFACE</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2008</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Mar</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000254543000118</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">12</style></number><volume><style face="normal" font="default" size="100%">77</style></volume><pages><style face="normal" font="default" size="100%">7</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The phonon dispersions of monolayer and few-layer graphene (AB bilayer, and ABA and ABC trilayers) are investigated using the density-functional perturbation theory. Compared with the monolayer, the optical phonon E(2g) mode at Gamma splits into two and three doubly degenerate branches for bilayer and trilayer graphene, respectively, due to the weak interlayer coupling. These modes are of various symmetries and exhibit different sensitivities to either Raman or infrared measurements (or both). The splitting is found to be 5 cm(-1) for bilayer and 2-5 cm(-1) for trilayer graphene. The interlayer coupling is estimated to be about 2 cm(-1). We found that the highest optical modes at K move up by about 12 cm(-1) for bilayer and 18 cm(-1) for trilayer relative to monolayer graphene. The atomic displacements of these optical eigenmodes are analyzed.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000254543000118</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 282BQTimes Cited: 19Cited Reference Count: 50Cited References:      de Heer WA, 2007, SOLID STATE COMMUN, V143, P92, DOI 10.1016/j.ssc.2007.04.023     Ferrari AC, 2007, SOLID STATE COMMUN, V143, P47, DOI 10.1016/j.ssc.2007.03.052     Mohr M, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.035439     Hass J, 2007, PHYS REV B, V75     Yan J, 2007, PHYS REV LETT, V98     Geim AK, 2007, NAT MATER, V6, P183, DOI 10.1038/nmat1849     Graf D, 2007, NANO LETT, V7, P238, DOI 10.1021/nl061702a     Bostwick A, 2007, NAT PHYS, V3, P36, DOI 10.1038/nphys477     Katsnelson MI, 2007, MATER TODAY, V10, P20, DOI 10.1016/S1369-7021(06)71788-6     Piscanec S, 2007, PHYS REV B, V75     Lazzeri M, 2006, PHYS REV LETT, V97, DOI 10.1103/PhysRevLett.97.266407     Gupta A, 2006, NANO LETT, V6, P2667, DOI 10.1021/nl061420a     Ferrari AC, 2006, PHYS REV LETT, V97, DOI 10.1103/PhysRevLett.97.187401     Dappe YJ, 2006, PHYS REV B, V74, DOI 10.1103/PhysRevB.74.205434     Latil S, 2006, PHYS REV LETT, V97, DOI 10.1103/PhysRevLett.97.036803     Berger C, 2006, SCIENCE, V312, P1191, DOI 10.1126/science.1125925     Chakarova-Kack SD, 2006, PHYS REV LETT, V96, DOI 10.1103/PhysRevLett.96.146107     Ooi N, 2006, CARBON, V44, P231, DOI 10.1016/j.carbon.2005.07.036     ANDO T, 2006, PHYS SOC JPN, V75, P24701     Lazzeri M, 2005, PHYS REV LETT, V95, DOI 10.1103/PhysRevLett.95.236802     Novoselov KS, 2005, NATURE, V438, P197, DOI 10.1038/nature04233     Zhang YB, 2005, NATURE, V438, P201, DOI 10.1038/nature04235     Mounet N, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.205214     Berger C, 2004, J PHYS CHEM B, V108, P19912, DOI 10.1021/jp040650f     Piscanec S, 2004, PHYS REV LETT, V93, DOI 10.1103/PhysRevLett.93.185503     Jiang J, 2004, CHEM PHYS LETT, V392, P383, DOI 10.1016/j.cplett.2004.05.097     Wirtz L, 2004, SOLID STATE COMMUN, V131, P141, DOI 10.1016/j.ssc.2004.04.042     Maultzsch J, 2004, PHYS REV LETT, V92, DOI 10.1103/PhysRevLett.92.075501     Rydberg H, 2003, PHYS REV LETT, V91, DOI 10.1103/PhysRevLett.91.126402     Dubay O, 2003, PHYS REV B, V67, DOI 10.1103/PhysRevB.67.035401     Gruneis A, 2002, PHYS REV B, V65, DOI 10.1103/PhysRevB.65.155405     Girifalco LA, 2002, PHYS REV B, V65, DOI 10.1103/PhysRevB.65.125404     Zabel H, 2001, J PHYS-CONDENS MAT, V13, P7679, DOI 10.1088/0953-8984/13/34/313     Baroni S, 2001, REV MOD PHYS, V73, P515, DOI 10.1103/RevModPhys.73.515     Yao Z, 2000, PHYS REV LETT, V84, P2941, DOI 10.1103/PhysRevLett.84.2941     Kohn W, 1998, PHYS REV LETT, V80, P4153, DOI 10.1103/PhysRevLett.80.4153     Siebentritt S, 1997, PHYS REV B, V55, P7927, DOI 10.1103/PhysRevB.55.7927     BRILLSON LJ, 1997, PHYS SEMIMETALS NARR, P187     MERCER JL, 1994, PHYS REV B, V49, P8506, DOI 10.1103/PhysRevB.49.8506     TROULLIER N, 1993, PHYS REV B, V43, P1991     METHFESSEL M, 1989, PHYS REV B, V40, P3616, DOI 10.1103/PhysRevB.40.3616     CHADI DJ, 1989, ATOMISTIC SIMULATION, P309     OSHIMA C, 1988, SOLID STATE COMMUN, V65, P1601, DOI 10.1016/0038-1098(88)90660-6     NEMANICH RJ, 1979, PHYS REV B, V20, P392, DOI 10.1103/PhysRevB.20.392     NICKLOW R, 1972, PHYS REV B, V5, P4951, DOI 10.1103/PhysRevB.5.4951     FRIEDEL RA, 1971, J PHYS CHEM-US, V75, P1149, DOI 10.1021/j100678a021     TOUINSTRA F, 1970, J CHEM PHYS, V53, P1129     WYCKOFF RWG, 1963, CRYSTAL STRUCTURE, V1     KOHN W, 1959, PHYS REV LETT, V2, P393, DOI 10.1103/PhysRevLett.2.393     LIFSHITS IM, 1952, ZH EKSP TEOR FIZ+, V22, P475Yan, Jia-An Ruan, W. Y. Chou, M. Y.AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Yan, JA|Ruan, WY|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Yan, JA (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Yan, J. A.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Electronic and vibrational properties of gamma-AlH(3)</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ALH3</style></keyword><keyword><style  face="normal" font="default" size="100%">ALPHA-ALUMINUM HYDRIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">crystal-structure</style></keyword><keyword><style  face="normal" font="default" size="100%">hydrogen</style></keyword><keyword><style  face="normal" font="default" size="100%">PHOTOLYTIC DECOMPOSITION</style></keyword><keyword><style  face="normal" font="default" size="100%">POLYMORPHS</style></keyword><keyword><style  face="normal" font="default" size="100%">POWDER</style></keyword><keyword><style  face="normal" font="default" size="100%">THERMAL-DECOMPOSITION</style></keyword><keyword><style  face="normal" font="default" size="100%">TOTAL-ENERGY CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">WAVE BASIS-SET</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2008</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jan</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000252862200017</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">1</style></number><volume><style face="normal" font="default" size="100%">77</style></volume><pages><style face="normal" font="default" size="100%">8</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Aluminum hydride (alane) AlH(3) is an important material in hydrogen storage applications. It is known that AlH(3) exists in multiply forms of polymorphs, where alpha-AlH(3) is found to be the most stable with a hexagonal structure. Recent experimental studies on gamma-AlH(3) reported an orthorhombic structure with a unique double-bridge bond between certain Al and H atoms. This was not found in alpha-AlH(3) or other polymorphs. Using density functional theory, we have investigated the energetics, and the structural, electronic, and phonon vibrational properties for the newly reported gamma-AlH(3) structure. The current calculation concludes that gamma-AlH(3) is less stable than alpha-AlH(3) by 1.2 KJ/mol, with the zero-point energy included. Interesting binding features associated with the unique geometry of gamma-AlH(3) are discussed from the calculated electronic properties and phonon vibrational modes. The binding of H-s with higher energy Al-p,d orbitals is enhanced within the double-bridge arrangement, giving rise to a higher electronic energy for the system. Distinguishable new features in the vibrational spectrum of gamma-AlH(3) were attributed to the double-bridge and hexagonal-ring structures.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000252862200017</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 258ISTimes Cited: 9Cited Reference Count: 25Cited References:      Brinks HW, 2007, J ALLOY COMPD, V441, P364, DOI 10.1016/j.jallcom.2006.09.139     Yartys VA, 2007, INORG CHEM, V46, P1051, DOI 10.1021/ic0617487     van Setten MJ, 2007, PHYS REV B, V75, DOI 10.1103/PhysRevB.75.035204     Graetz J, 2006, J ALLOY COMPD, V424, P262, DOI 10.1016/j.jallcom.2005.11.086     Graetz J, 2005, J PHYS CHEM B, V109, P22181, DOI 10.1021/jp0546960     Ke XZ, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.184107     SANDROCK G, 2005, J APPL PHYS A, V80, P687     Wolverton C, 2004, PHYS REV B, V69, DOI 10.1103/PhysRevB.69.144109     Baroni S, 2001, REV MOD PHYS, V73, P515, DOI 10.1103/RevModPhys.73.515     Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     BARANOWSKI B, 1983, Z PHYS CHEM NEUE FOL, V135, P27     HERLEY PJ, 1981, J PHYS CHEM-US, V85, P1887, DOI 10.1021/j150613a022     HERLEY PJ, 1981, J PHYS CHEM-US, V85, P1874, DOI 10.1021/j150613a020     HERLEY PJ, 1981, J PHYS CHEM-US, V85, P1882, DOI 10.1021/j150613a021     HERLEY PJ, 1980, J SOLID STATE CHEM, V35, P391, DOI 10.1016/0022-4596(80)90537-X     HERLEY PJ, 1978, J PHYS CHEM SOLIDS, V39, P1013, DOI 10.1016/0022-3697(78)90119-1     BROWER FM, 1976, J AM CHEM SOC, V98, P2450, DOI 10.1021/ja00425a011     MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI 10.1103/PhysRevB.13.5188     TURLEY JW, 1969, INORG CHEM, V8, P18, DOI 10.1021/ic50071a005     SINKE GC, 1967, J CHEM PHYS, V47, P2759, DOI 10.1063/1.1712294     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864Wang, Yan Yan, Jia-An Chou, M. Y.AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Wang, Y|Yan, JA|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Wang, Y (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Yan, J. A.</style></author><author><style face="normal" font="default" size="100%">Yang, L.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Size and orientation dependence in the electronic properties of silicon nanowires</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">1ST-PRINCIPLES</style></keyword><keyword><style  face="normal" font="default" size="100%">absorption-spectra</style></keyword><keyword><style  face="normal" font="default" size="100%">BAND-GAPS</style></keyword><keyword><style  face="normal" font="default" size="100%">BUILDING-BLOCKS</style></keyword><keyword><style  face="normal" font="default" size="100%">CONFINEMENT</style></keyword><keyword><style  face="normal" font="default" size="100%">OPTICAL-PROPERTIES</style></keyword><keyword><style  face="normal" font="default" size="100%">POROUS SILICON</style></keyword><keyword><style  face="normal" font="default" size="100%">QUANTUM</style></keyword><keyword><style  face="normal" font="default" size="100%">QUASI-PARTICLE ENERGIES</style></keyword><keyword><style  face="normal" font="default" size="100%">SEMICONDUCTOR NANOWIRES</style></keyword><keyword><style  face="normal" font="default" size="100%">WIRES</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2007</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Sep</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000249786400073</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">11</style></number><volume><style face="normal" font="default" size="100%">76</style></volume><pages><style face="normal" font="default" size="100%">6</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;By using first-principles pseudopotential methods, we have studied the electronic properties of hydrogen-passivated silicon nanowires along the [100], [110], and [111] directions with diameter up to 3.4 nm. It is found that as the diameter decreases, the energy band gaps are distinctly enlarged due to the confinement effect. The valence-band maximum moves down while the conduction-band minimum moves up compared with the bulk. By using the many-body perturbation theory within the GW approximation, we have also investigated the self-energy correction to the energy band gaps. Our calculational results show that, although the band gap values strongly depend on both the diameter and orientation, the GW corrections are mainly dependent on diameter and less sensitive to the growth orientation. The effective mass as a function of diameter is also discussed.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000249786400073</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 215CRTimes Cited: 40Cited Reference Count: 37Cited References:      Bruno M, 2007, PHYS REV LETT, V98     Cao JX, 2006, PHYS REV LETT, V97, DOI 10.1103/PhysRevLett.97.136105     Li J, 2006, PHYS REV B, V74, DOI 10.1103/PhysRevB.74.075333     Vo T, 2006, PHYS REV B, V74, DOI 10.1103/PhysRevB.74.045116     Rozzi CA, 2006, PHYS REV B, V73, DOI 10.1103/PhysRevB.73.205119     Sirbuly DJ, 2005, J PHYS CHEM B, V109, P15190, DOI 10.1021/jp051813i     Wang J, 2005, IEEE T ELECTRON DEV, V52, P1589, DOI 10.1109/TED.2005.850945     Friedman RS, 2005, NATURE, V434, P1085, DOI 10.1038/4341085a     Wang J, 2005, APPL PHYS LETT, V86, DOI 10.1063/1.1873055     Rurali R, 2005, PHYS REV LETT, V94, DOI 10.1103/PhysRevLett.94.026805     Zhao XY, 2004, PHYS REV LETT, V92, DOI 10.1103/PhysRevLett.92.236805     Spataru CD, 2004, APPL PHYS A-MATER, V78, P1129, DOI 10.1007/s00339-003-2464-2     Wu Y, 2004, NANO LETT, V4, P433, DOI 10.1021/nl035162i     Ma DDD, 2003, SCIENCE, V299, P1874, DOI 10.1126/science.1080313     Cui Y, 2003, NANO LETT, V3, P149, DOI 10.1021/nl025875l     Katz D, 2002, PHYS REV LETT, V89     Huang Y, 2001, SCIENCE, V294, P1313, DOI 10.1126/science.1066192     Cui Y, 2001, SCIENCE, V293, P1289, DOI 10.1126/science.1062711     Huang MH, 2001, SCIENCE, V292, P1897, DOI 10.1126/science.1060367     Cui Y, 2001, APPL PHYS LETT, V78, P2214, DOI 10.1063/1.1363692     Cui Y, 2001, SCIENCE, V291, P851, DOI 10.1126/science.291.5505.851     Duan XF, 2001, NATURE, V409, P66, DOI 10.1038/35051047     Rohlfing M, 2000, PHYS REV B, V62, P4927, DOI 10.1103/PhysRevB.62.4927     Duan XF, 2000, APPL PHYS LETT, V76, P1116, DOI 10.1063/1.125956     HOLMES JD, 2000, SCIENCE, V287, P1472     Morales AM, 1998, SCIENCE, V279, P208, DOI 10.1126/science.279.5348.208     DELLEY B, 1995, APPL PHYS LETT, V67, P2370, DOI 10.1063/1.114348     ONIDA G, 1995, PHYS REV LETT, V75, P818, DOI 10.1103/PhysRevLett.75.818     YEH CY, 1994, PHYS REV B, V50, P14405, DOI 10.1103/PhysRevB.50.14405     DELERUE C, 1993, PHYS REV B, V48, P11024, DOI 10.1103/PhysRevB.48.11024     HYBERTSEN MS, 1993, PHYS REV B, V48, P4608, DOI 10.1103/PhysRevB.48.4608     BUDA F, 1992, PHYS REV LETT, V69, P1272, DOI 10.1103/PhysRevLett.69.1272     READ AJ, 1992, PHYS REV LETT, V69, P1232, DOI 10.1103/PhysRevLett.69.1232     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     CANHAM LT, 1990, APPL PHYS LETT, V57, P1046, DOI 10.1063/1.103561     HYBERTSEN MS, 1986, PHYS REV B, V34, P5390, DOI 10.1103/PhysRevB.34.5390     DILLON JA, 1958, J APPL PHYS, V29, P1195, DOI 10.1063/1.1723401Yan, Jia-An Yang, Li Chou, M. Y.AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Yan, JA (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Yvon, K.</style></author><author><style face="normal" font="default" size="100%">Rapin, J. P.</style></author><author><style face="normal" font="default" size="100%">Penin, N.</style></author><author><style face="normal" font="default" size="100%">Ma, Z.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">LaMg2PdH7, a new complex metal hydride containing tetrahedral PdH4 (4-) anions</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Alloys and Compounds</style></secondary-title><alt-title><style face="normal" font="default" size="100%">J. Alloy. Compd.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">crystal structure</style></keyword><keyword><style  face="normal" font="default" size="100%">FILMS</style></keyword><keyword><style  face="normal" font="default" size="100%">metal hydrides</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2007</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Oct</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000250822900009</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">446</style></volume><pages><style face="normal" font="default" size="100%">34-38</style></pages><isbn><style face="normal" font="default" size="100%">0925-8388</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Hydrogenation of the inten-netallic compound LaMg2Pd at 200 degrees C and 10 bar leads to a complex metal hydride of composition LaMg2PdH7. Its structure has orthorhombic symmetry and displays tetrahedral [PdH4](4-) anions. The Pd-H bond distances as measured on the deuteride range from 1.71 to 1.78 angstrom and the H-Pd-H bond angles from 95 degrees to 122 degrees. Three additional hydride anions H- occupy La2Mg2-type interstices having tetrahedral metal configurations. Band structure calculations suggest the hydride to be non-metallic and to have a band gap of similar to 1.0ev. The compound desorbs hydrogen at 125 degrees C yielding a pressure of more than I bar absolute. (C) 2006 Elsevier B.V. All rights reserved.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article; Proceedings Paper</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000250822900009</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 229RWTimes Cited: 5Cited Reference Count: 14Cited References:      Yvon K, 2005, PHYS REV LETT, V94, DOI 10.1103/PhysRevLett.94.066403     RODRIGUEZCARVAJ.J, 2005, FULLPROF SUITE LLB S     YVON K, 2005, HYDRIDES SOLID STATE, P1814     Favre-Nicolin V, 2002, J APPL CRYSTALLOGR, V35, P734, DOI 10.1107/S0021889802015236     Cerny R, 2002, J ALLOY COMPD, V340, P180, DOI 10.1016/S0925-8388(02)00050-6     Isidorsson J, 2002, APPL PHYS LETT, V80, P2305, DOI 10.1063/1.1463205     Richardson TJ, 2002, APPL PHYS LETT, V80, P1349, DOI 10.1063/1.1454218     Olofsson-Martensson M, 1999, J AM CHEM SOC, V121, P10908, DOI 10.1021/ja991047r     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     BRONGER W, 1995, J ALLOY COMPD, V228, P119, DOI 10.1016/0925-8388(95)01670-8     KRESSE G, 1994, PHYS REV B, V49, P14251, DOI 10.1103/PhysRevB.49.14251     NOREUS D, 1988, J LESS-COMMON MET, V139, P233, DOI 10.1016/0022-5088(88)90004-5     OLOFSON M, 1988, INORG CHEM, V37, P2900     ZOLLIKER P, 1986, INORG CHEM, V25, P3590, DOI 10.1021/ic00240a012Yvon, K. Rapin, J. -Ph. Penin, N. Ma, Zhu Chou, M. Y.10th International Symposium on Metal-Hydrogen Systems, Fundamentals and ApplicationsOCT 01-06, 2006Lahaina, HIGM Res &amp;amp; Dev, Hawaii Hydrogen Carriers, LLC, Hy Energy, LLC, Jet Propuls Lab, NIST Ctr Neutron Res, Suzuki Shokan Co, Ltd, Toyota Motor SalesELSEVIER SCIENCE SALAUSANNESI&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Univ Geneva, Lab Cristallog, CH-1211 Geneva 4, Switzerland. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Yvon, K (reprint author), Univ Geneva, Lab Cristallog, 24 Quai E Ansermet, CH-1211 Geneva 4, Switzerlandklaus.yvon@cryst.unige.ch</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Yang, L.</style></author><author><style face="normal" font="default" size="100%">Spataru, C. D.</style></author><author><style face="normal" font="default" size="100%">Louie, S. G.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Enhanced electron-hole interaction and optical absorption in a silicon nanowire</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">BUILDING-BLOCKS</style></keyword><keyword><style  face="normal" font="default" size="100%">CARBON NANOTUBES</style></keyword><keyword><style  face="normal" font="default" size="100%">DEVICES</style></keyword><keyword><style  face="normal" font="default" size="100%">EXCITATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">EXCITONS</style></keyword><keyword><style  face="normal" font="default" size="100%">GAPS</style></keyword><keyword><style  face="normal" font="default" size="100%">RESONANCES</style></keyword><keyword><style  face="normal" font="default" size="100%">SEMICONDUCTOR NANOWIRES</style></keyword><keyword><style  face="normal" font="default" size="100%">SPECTRA</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2007</style></year><pub-dates><date><style  face="normal" font="default" size="100%">May</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000246890900007</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">20</style></number><volume><style face="normal" font="default" size="100%">75</style></volume><pages><style face="normal" font="default" size="100%">4</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We present a first-principles study of the correlated electron-hole states in a silicon nanowire of a diameter of 1.2 nm and their influence on the optical absorption spectrum. The quasiparticle states are calculated employing a many-body Green's function approach within the GW approximation to the electron self-energy, and the effects of the electron-hole interaction to optical excitations are evaluated by solving the Bethe-Salpeter equation. The enhanced Coulomb interaction in this confined geometry results in an unusually large binding energy (1-1.5 eV) for the excitons, which dominate the optical absorption spectrum.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000246890900007</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 173RTTimes Cited: 20Cited Reference Count: 28Cited References:      COHEN ML, 2008, ELECT STRUCTURE OPTI     Bruno M, 2007, PHYS REV LETT, V98     Park CH, 2006, PHYS REV LETT, V96, DOI 10.1103/PhysRevLett.96.126105     Wirtz L, 2006, PHYS REV LETT, V96, DOI 10.1103/PhysRevLett.96.126104     Sirbuly DJ, 2005, J PHYS CHEM B, V109, P15190, DOI 10.1021/jp051813i     Wang F, 2005, SCIENCE, V308, P838, DOI 10.1126/science.1110265     PALUMMO M, 2005, PHYS REV B, V72     Kholod AN, 2004, PHYS REV B, V70, DOI 10.1103/PhysRevB.70.035317     Zhao XY, 2004, PHYS REV LETT, V92, DOI 10.1103/PhysRevLett.92.236805     Chang E, 2004, PHYS REV LETT, V92, DOI 10.1103/PhysRevLett.92.196401     Spataru CD, 2004, PHYS REV LETT, V92, DOI 10.1103/PhysRevLett.92.077402     WU, 2004, NANO LETT, V4, P433     Marinopoulos AG, 2003, PHYS REV LETT, V91, DOI 10.1103/PhysRevLett.91.256402     Machon M, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.155410     Vasiliev I, 2001, PHYS REV LETT, V86, P1813, DOI 10.1103/PhysRevLett.86.1813     Cui Y, 2001, SCIENCE, V291, P851, DOI 10.1126/science.291.5505.851     Duan XF, 2001, NATURE, V409, P66, DOI 10.1038/35051047     Rohlfing M, 2000, PHYS REV B, V62, P4927, DOI 10.1103/PhysRevB.62.4927     Holmes JD, 2000, SCIENCE, V287, P1471, DOI 10.1126/science.287.5457.1471     Morales AM, 1998, SCIENCE, V279, P208, DOI 10.1126/science.279.5348.208     Ando T, 1997, J PHYS SOC JPN, V66, P1066, DOI 10.1143/JPSJ.66.1066     SANDERS GD, 1992, PHYS REV B, V45, P9202, DOI 10.1103/PhysRevB.45.9202     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     HYBERTSEN MS, 1986, PHYS REV B, V34, P5390, DOI 10.1103/PhysRevB.34.5390     DELCASTILLOMUSSOT M, 1985, PHYS REV B, V31, P2092, DOI 10.1103/PhysRevB.31.2092     STRINATI G, 1984, PHYS REV B, V29, P5718, DOI 10.1103/PhysRevB.29.5718     HANKE W, 1979, PHYS REV LETT, V43, P387, DOI 10.1103/PhysRevLett.43.387     KOHN W, 1965, PHYS REV, V140, P1133Yang, Li Spataru, Catalin D. Louie, Steven G. Chou, M. Y.AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. Univ Calif Berkeley, Lawrence Berkeley Lab, Div Sci Mat, Berkeley, CA 94720 USA.Yang, L (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wei, C. M.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Quantum size effect in Pb(100) films: Critical role of crystal band structure</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">AG</style></keyword><keyword><style  face="normal" font="default" size="100%">GROWTH</style></keyword><keyword><style  face="normal" font="default" size="100%">HEIGHT</style></keyword><keyword><style  face="normal" font="default" size="100%">ISLANDS</style></keyword><keyword><style  face="normal" font="default" size="100%">OVERLAYERS</style></keyword><keyword><style  face="normal" font="default" size="100%">PHOTOEMISSION</style></keyword><keyword><style  face="normal" font="default" size="100%">SILVER FILMS</style></keyword><keyword><style  face="normal" font="default" size="100%">WELL STATES</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2007</style></year><pub-dates><date><style  face="normal" font="default" size="100%">May</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000246890800142</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">19</style></number><volume><style face="normal" font="default" size="100%">75</style></volume><pages><style face="normal" font="default" size="100%">4</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We report first-principles calculations of Pb (100) films up to 22 monolayers to study variations in the surface energy and work function as a function of film thickness. An even-odd oscillation is found in these two quantities, while a jelliumlike model for this s-p metal predicts a periodicity of about three monolayers. This unexpected result is explained by considering a coherent superposition of contributions from quantum-well states centered at both the Gamma and M points in the two-dimensional Brillouin zone, demonstrating the importance of crystal band structure in studying the quantum size effect in metal thin films.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000246890800142</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 173RSTimes Cited: 7Cited Reference Count: 29Cited References:      Yu DK, 2006, PHYS REV B, V74, DOI 10.1103/PhysRevB.74.113401     Chan TL, 2006, PHYS REV LETT, V96, DOI 10.1103/PhysRevLett.96.226102     Binggeli N, 2006, PHYS REV LETT, V96, DOI 10.1103/PhysRevLett.96.036805     Eom D, 2006, PHYS REV LETT, V96, DOI 10.1103/PhysRevLett.96.027005     OZER MM, 2005, NATURE PHYS, V1, P117     Guo Y, 2004, SCIENCE, V306, P1915, DOI 10.1126/science.1105130     Aballe L, 2004, PHYS REV LETT, V93, DOI 10.1103/PhysRevLett.93.196103     Yu DK, 2004, PHYS REV B, V70, DOI 10.1103/PhysRevB.70.155417     Paggel JJ, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.233403     Wei CM, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.233408     Luh DA, 2002, PHYS REV LETT, V88, DOI 10.1103/PhysRevLett.88.256802     Hupalo M, 2001, SURF SCI, V493, P526, DOI 10.1016/S0039-6028(01)01262-6     Su WB, 2001, PHYS REV LETT, V86, P5116, DOI 10.1103/PhysRevLett.86.5116     Luh DA, 2001, SCIENCE, V292, P1131, DOI 10.1126/science.292.5519.1131     Yeh V, 2000, PHYS REV LETT, V85, P5158, DOI 10.1103/PhysRevLett.85.5158     Valla T, 2000, J PHYS-CONDENS MAT, V12, pL477, DOI 10.1088/0953-8984/12/28/105     Budde K, 2000, PHYS REV B, V61, P10602     Chiang TC, 2000, SURF SCI REP, V39, P181, DOI 10.1016/S0167-5729(00)00006-6     Gavioli L, 1999, PHYS REV LETT, V82, P129, DOI 10.1103/PhysRevLett.82.129     Zhang ZY, 1998, PHYS REV LETT, V80, P5381, DOI 10.1103/PhysRevLett.80.5381     Boettger JC, 1998, J PHYS-CONDENS MAT, V10, P893, DOI 10.1088/0953-8984/10/4/017     Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169     Smith AR, 1996, SCIENCE, V273, P226, DOI 10.1126/science.273.5272.226     Boettger JC, 1996, PHYS REV B, V53, P13133, DOI 10.1103/PhysRevB.53.13133     SMITH NV, 1994, PHYS REV B, V49, P332, DOI 10.1103/PhysRevB.49.332     PERDEW JP, 1991, ELECT STRUCTURE SOLI     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     MILLER T, 1988, PHYS REV LETT, V61, P1404, DOI 10.1103/PhysRevLett.61.1404     SCHULTE FK, 1976, SURF SCI, V55, P427, DOI 10.1016/0039-6028(76)90250-8Wei, C. M. Chou, M. Y.AMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Acad Sinica, Inst Atom &amp; Mol Sci, Taipei 106, Taiwan. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Wei, CM (reprint author), Acad Sinica, Inst Atom &amp; Mol Sci, POB 23-166, Taipei 106, Taiwan</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">First-principles study of cation and hydrogen arrangements in the Li-Mg-N-H hydrogen storage system</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">H-2</style></keyword><keyword><style  face="normal" font="default" size="100%">IMIDES</style></keyword><keyword><style  face="normal" font="default" size="100%">TOTAL-ENERGY CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">WAVE BASIS-SET</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2007</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jul</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000248487900039</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">1</style></number><volume><style face="normal" font="default" size="100%">76</style></volume><pages><style face="normal" font="default" size="100%">6</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Recently it was discovered that a total of 5.6 wt. % H-2 could be released from the 1:2 mixture of lithium amide and magnesium hydride at temperatures as low as 150 degrees C. With a reaction enthalpy of 44 KJ/mol H-2, this system has high potential for on-board hydrogen storage applications. The fully desorbed product is believed to be a mixed lithium and magnesium imide Li2Mg(NH)(2). In this work, the crystal structure of this mixed imide is studied from total-energy density-functional calculations. Based on a recent experimentally established space group, possible ordered configurations are examined. Important local orderings are identified for the experimentally observed disordered phase at room temperature. These unique local arrangements are also connected with the observed structural transitions above room temperature. In addition, the local ordering in Mg(NH2)(2) is analyzed. The similarity and difference of local arrangements among hydrogen, cations, and vacancies are discussed for the three amide (imide) systems: LiNH2, Mg(NH2)(2), and Li2Mg(NH)(2). The identification of the cation and hydrogen local orderings are expected to facilitate the design of new mixed imides and amides as hydrogen storage materials with desired physical properties.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000248487900039</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 196MYTimes Cited: 15Cited Reference Count: 24Cited References:      Leng H, 2006, J PHYS CHEM B, V110, P12964, DOI 10.1021/jp061120h     Luo WF, 2006, J ALLOY COMPD, V407, P274, DOI 10.1016/j.jallcom.2005.06.046     Xiong ZT, 2005, J ALLOY COMPD, V398, P235, DOI 10.1016/j.jallcom.2005.02.010     LUO W, 2005, J ALLOY COMPD, V302, P36     Nakamori Y, 2005, APPL PHYS A-MATER, V80, P1, DOI 10.1007/s00339-004-3002-6     Luo WF, 2004, J ALLOY COMPD, V381, P284, DOI 10.1016/j.jallcom.2004.03.119     Xiong ZT, 2004, ADV MATER, V16, P1522, DOI 10.1002/adma.200400571     Leng HY, 2004, J PHYS CHEM B, V108, P8763, DOI 10.1021/jp048002j     Ichikawa T, 2004, J PHYS CHEM B, V108, P7887, DOI 10.1021/jp049968y     Ichikawa T, 2004, J ALLOY COMPD, V365, P271, DOI 10.1016/S0925-8388(03)00637-6     KOHN W, 2004, J ALLOY COMPD, V365, P271     Hu YH, 2003, J PHYS CHEM A, V107, P9737, DOI 10.1021/jp036257b     Chen P, 2002, NATURE, V420, P302, DOI 10.1038/nature01210     Haines J, 2001, PHYS REV B, V64, DOI 10.1103/PhysRevB.64.134110     Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     Kraus W, 1996, J APPL CRYSTALLOGR, V29, P301, DOI 10.1107/S0021889895014920     PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     FELSTEINER J, 1981, PHYS REV B, V23, P5156, DOI 10.1103/PhysRevB.23.5156     MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI 10.1103/PhysRevB.13.5188     NAGIB M, 1973, ATOMKERNENERG/KERNT, V21, P275     RIJSSENBEEK J, IN PRESS J ALLOYS CO     SORBY M, IN PRESS J ALLOYS COWang, Yan Chou, M. Y.AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Wang, Y (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Geist, W.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Variational calculation of the depolarization of the maximum density droplet in two-dimensional quantum dots</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ARTIFICIAL ATOMS</style></keyword><keyword><style  face="normal" font="default" size="100%">ELECTRONS</style></keyword><keyword><style  face="normal" font="default" size="100%">ENERGIES</style></keyword><keyword><style  face="normal" font="default" size="100%">EXCITATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">HIGH MAGNETIC-FIELDS</style></keyword><keyword><style  face="normal" font="default" size="100%">LEVEL</style></keyword><keyword><style  face="normal" font="default" size="100%">MOLECULES</style></keyword><keyword><style  face="normal" font="default" size="100%">MONTE-CARLO CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">SPECTROSCOPY</style></keyword><keyword><style  face="normal" font="default" size="100%">WAVE-FUNCTIONS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2007</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Dec</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000251986500065</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">23</style></number><volume><style face="normal" font="default" size="100%">76</style></volume><pages><style face="normal" font="default" size="100%">7</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We show that, if a variational parameter in the Fock-Darwin states is optimized, the lowest Landau level (LLL) approximation agrees well with configuration interaction results using several Landau levels for a wide range of confining and Coulomb interaction strengths. Within the optimized LLL approximation, we study several phase transitions beyond the maximum density droplet for four to nine electrons and find similar patterns in the phase-space diagrams for angular momenta up to N(N+1)/2. Calculations for larger angular momentum reveal unpolarized phases for filling factors up to nu=1/3.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000251986500065</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 246DATimes Cited: 0Cited Reference Count: 46Cited References:      Tavernier MB, 2006, PHYS REV B, V74, DOI 10.1103/PhysRevB.74.125305     Guclu AD, 2005, PHYS REV B, V72     Jeon GS, 2004, PHYS REV B, V69, DOI 10.1103/PhysRevB.69.241304     Szafran B, 2004, PHYS REV B, V69, DOI 10.1103/PhysRevB.69.125344     Yannouleas C, 2004, PHYS REV B, V69, DOI 10.1103/PhysRevB.69.113306     Wensauer A, 2004, SOLID STATE COMMUN, V130, P115, DOI 10.1016/j.ssc.2003.12.039     Tavernier MB, 2003, PHYS REV B, V68, DOI 10.1103/PhysRevB.68.205305     Yannouleas C, 2003, PHYS REV B, V68, DOI 10.1103/PhysRevB.68.035326     Szafran B, 2003, PHYS REV B, V67, DOI 10.1103/PhysRevB.67.045311     Wensauer A, 2003, PHYS REV B, V67, DOI 10.1103/PhysRevB.67.035325     Colletti L, 2002, EUR PHYS J B, V27, P385, DOI 10.1140/epjb/e2002-00169-x     Siljamaki S, 2002, PHYS REV B, V65, DOI 10.1103/PhysRevB.65.121306     Tsiper EV, 2002, J MATH PHYS, V43, P1664, DOI 10.1063/1.1446244     Vdovin EE, 2000, SCIENCE, V290, P122, DOI 10.1126/science.290.5489.122     Pederiva F, 2000, PHYS REV B, V62, P8120, DOI 10.1103/PhysRevB.62.8120     Yannouleas C, 2000, PHYS REV B, V61, P15895, DOI 10.1103/PhysRevB.61.15895     Austing DG, 1999, PHYS REV B, V60, P11514, DOI 10.1103/PhysRevB.60.11514     Egger R, 1999, PHYS REV LETT, V82, P3320, DOI 10.1103/PhysRevLett.82.3320     Oosterkamp TH, 1999, PHYS REV LETT, V82, P2931, DOI 10.1103/PhysRevLett.82.2931     Sasaki S, 1998, PHYSICA B, V256, P157, DOI 10.1016/S0921-4526(98)00486-4     Oosterkamp TH, 1998, NATURE, V395, P873, DOI 10.1038/27617     Harju A, 1998, EUROPHYS LETT, V41, P407, DOI 10.1209/epl/i1998-00165-4     Tarucha S, 1997, JPN J APPL PHYS 1, V36, P3917, DOI 10.1143/JJAP.36.3917     Tarucha S, 1996, PHYS REV LETT, V77, P3613, DOI 10.1103/PhysRevLett.77.3613     Filippi C, 1996, J CHEM PHYS, V105, P213, DOI 10.1063/1.471865     Klein O, 1996, PHYS REV B, V53, pR4221     Ashoori RC, 1996, NATURE, V379, P413, DOI 10.1038/379413a0     OAKNIN JH, 1995, PHYS REV LETT, V74, P5120, DOI 10.1103/PhysRevLett.74.5120     KLEIN O, 1995, PHYS REV LETT, V74, P785, DOI 10.1103/PhysRevLett.74.785     FERCONI M, 1994, PHYS REV B, V50, P14722, DOI 10.1103/PhysRevB.50.14722     EVANS AK, 1993, PHYS REV B, V48, P11120, DOI 10.1103/PhysRevB.48.11120     ASHOORI RC, 1993, PHYS REV LETT, V71, P613, DOI 10.1103/PhysRevLett.71.613     KASTNER MA, 1993, PHYS TODAY, V46, P24, DOI 10.1063/1.881393     MCDONALD AH, 1993, AUST J PHYS, V46, P345     KASTNER MA, 1992, REV MOD PHYS, V64, P849, DOI 10.1103/RevModPhys.64.849     ASHOORI RC, 1992, PHYS REV LETT, V68, P3088, DOI 10.1103/PhysRevLett.68.3088     WAGNER M, 1992, PHYS REV B, V45, P1951, DOI 10.1103/PhysRevB.45.1951     ASHOORI RC, 1992, P INT S NAN MES SYST     MEIRAV U, 1990, PHYS REV LETT, V65, P771, DOI 10.1103/PhysRevLett.65.771     MAKSYM PA, 1990, PHYS REV LETT, V65, P108, DOI 10.1103/PhysRevLett.65.108     UMRIGAR CJ, 1988, PHYS REV LETT, V60, P1719, DOI 10.1103/PhysRevLett.60.1719     GIRVIN SM, 1983, PHYS REV B, V28, P4506, DOI 10.1103/PhysRevB.28.4506     LAUGHLIN RB, 1983, PHYS REV LETT, V50, P1395, DOI 10.1103/PhysRevLett.50.1395     GEIST W, UNPUB     GHOSAL A, ARXIVCONDMAT0702666     ZENG L, UNPUBGeist, W. Chou, M. Y.AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Geist, W|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Geist, W (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Hsing, C. R.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Lee, T. K.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Exchange-correlation energy in molecules: A variational quantum Monte Carlo study</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review A</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. A</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ATOMS</style></keyword><keyword><style  face="normal" font="default" size="100%">DENSITY</style></keyword><keyword><style  face="normal" font="default" size="100%">EXPANSION</style></keyword><keyword><style  face="normal" font="default" size="100%">FUNCTIONALS</style></keyword><keyword><style  face="normal" font="default" size="100%">GENERALIZED GRADIENT APPROXIMATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">POTENTIALS</style></keyword><keyword><style  face="normal" font="default" size="100%">Silicon</style></keyword><keyword><style  face="normal" font="default" size="100%">SOLIDS</style></keyword><keyword><style  face="normal" font="default" size="100%">SYSTEMS</style></keyword><keyword><style  face="normal" font="default" size="100%">WAVE-FUNCTIONS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2006</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Sep</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000241067100069</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">3</style></number><volume><style face="normal" font="default" size="100%">74</style></volume><pages><style face="normal" font="default" size="100%">10</style></pages><isbn><style face="normal" font="default" size="100%">1050-2947</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We have used the combination of the coupling-constant integration procedure and the variational quantum Monte Carlo method to study the exchange-correlation (XC) interaction in small molecules: Si-2, C2H2, C2H4, and C2H6. In this paper we report the calculated XC energy density, a central quantity in density functional theory, as deduced from the interaction between the electron and its XC hole integrated over the interaction strength. Comparing these &quot;exact&quot; XC energy densities with results using the local-density approximation (LDA), one can analyze the errors in this widely used approximation. Since the XC energy is an integrated quantity, error cancellation among the XC energy density in different regions is possible. Indeed we find a general error cancellation between the high-density and low-density regions. Moreover, the error distribution of the exchange contribution is out of phase with the error distribution of the correlation contribution. Similar to what is found for bulk silicon and an isolated silicon atom, the spatial variation of the errors of the LDA XC energy density in these molecules largely follows the sign and shape of the Laplacian of the electron density. Some noticeable deviations are found in Si-2 in which the Laplacian peaks between the atoms, while the LDA error peaks in the regions &quot;behind&quot; atoms where a good portion of the charge density originates from an occupied 1 sigma(u) antibonding orbital. Our results indicate that, although the functional form could be quite complex, an XC energy functional containing the Laplacian of the energy is a promising possibility for improving LDA.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000241067100069</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 091ZPTimes Cited: 3Cited Reference Count: 48Cited References:      Cancio AC, 2006, PHYS REV B, V74     NEEDS RJ, 2004, CASINO VERSION 1 7 U     Gonze X, 2002, COMP MATER SCI, V25, P478, DOI 10.1016/S0927-0256(02)00325-7     LESTER WA, 2002, RECENT ADV QUANTUM 2     Cancio AC, 2001, PHYS REV B, V64, DOI 10.1103/PhysRevB.64.115112     Puzder A, 2001, PHYS REV A, V64     Nekovee M, 2001, PHYS REV LETT, V87, DOI 10.1103/PhysRevLett.87.036401     Foulkes WMC, 2001, REV MOD PHYS, V73, P33, DOI 10.1103/RevModPhys.73.33     PERDEW JP, 2001, AIP C P, V577     Proynov E, 2000, J CHEM PHYS, V113, P10013, DOI 10.1063/1.1321309     Perdew JP, 1999, PHYS REV LETT, V82, P5179, DOI 10.1103/PhysRevLett.82.5179     Kent PRC, 1999, PHYS REV B, V59, P12344, DOI 10.1103/PhysRevB.59.12344     KRIEGER JB, 1999, ELECT CORRELATIONS M     Van Voorhis T, 1998, J CHEM PHYS, V109, P400, DOI 10.1063/1.476577     Hood RQ, 1998, PHYS REV B, V57, P8972, DOI 10.1103/PhysRevB.57.8972     Fuchs M, 1998, PHYS REV B, V57, P2134, DOI 10.1103/PhysRevB.57.2134     Filatov M, 1998, PHYS REV A, V57, P189, DOI 10.1103/PhysRevA.57.189     Hood RQ, 1997, PHYS REV LETT, V78, P3350, DOI 10.1103/PhysRevLett.78.3350     Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.78.1396     LESTER WA, 1997, RECENT ADV QUANTUM M     Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865     Filippi C, 1996, J CHEM PHYS, V105, P213, DOI 10.1063/1.471865     GROSSMAN JC, 1995, PHYS REV LETT, V75, P3870, DOI 10.1103/PhysRevLett.75.3870     GROSSMAN JC, 1995, PHYS REV LETT, V74, P1323, DOI 10.1103/PhysRevLett.74.1323     UMRIGAR CJ, 1994, PHYS REV A, V50, P3827, DOI 10.1103/PhysRevA.50.3827     HAMMOND BL, 1994, MONTE CARLO METHODS     ENGEL E, 1993, PHYS REV B, V47, P13164, DOI 10.1103/PhysRevB.47.13164     GORLING A, 1993, PHYS REV B, V47, P13105, DOI 10.1103/PhysRevB.47.13105     GARCIA A, 1992, PHYS REV B, V46, P9829, DOI 10.1103/PhysRevB.46.9829     FAHY S, 1990, PHYS REV LETT, V65, P1478, DOI 10.1103/PhysRevLett.65.1478     SCHMIDT KE, 1990, J CHEM PHYS, V93, P4172, DOI 10.1063/1.458750     PARR RG, 1989, DENSITY FUNCTIONAL T, P186     BECKE AD, 1988, PHYS REV A, V38, P3098, DOI 10.1103/PhysRevA.38.3098     UMRIGAR CJ, 1988, PHYS REV LETT, V60, P1719, DOI 10.1103/PhysRevLett.60.1719     LEE CT, 1988, PHYS REV B, V37, P785, DOI 10.1103/PhysRevB.37.785     LEVY M, 1985, PHYS REV A, V32, P2010, DOI 10.1103/PhysRevA.32.2010     PERDEW JP, 1985, PHYS REV LETT, V55, P1665, DOI 10.1103/PhysRevLett.55.1665     HARRIS J, 1984, PHYS REV A, V29, P1648, DOI 10.1103/PhysRevA.29.1648     NORTHRUP JE, 1983, PHYS REV A, V28, P1945, DOI 10.1103/PhysRevA.28.1945     REYNOLDS PJ, 1982, J CHEM PHYS, V77, P5593, DOI 10.1063/1.443766     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048     HAMANN DR, 1979, PHYS REV LETT, V43, P1494, DOI 10.1103/PhysRevLett.43.1494     ANDERSON JB, 1976, J CHEM PHYS, V65, P4121, DOI 10.1063/1.432868     GUNNARSSON O, 1976, PHYS REV B, V13, P4274, DOI 10.1103/PhysRevB.13.4274     VONBARTH U, 1972, J PHYS C SOLID STATE, V5, P1629     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     KATO T, 1957, COMMUN PUR APPL MATH, V10, P151, DOI 10.1002/cpa.3160100201Hsing, C. R. Chou, M. Y. Lee, T. K.AMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Acad Sinica, Inst Phys, Taipei 11529, Taiwan. Natl Taiwan Univ, Dept Phys, Taipei 106, Taiwan. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Hsing, CR (reprint author), Acad Sinica, Inst Phys, Taipei 11529, Taiwan</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Peles, A.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Lattice dynamics and thermodynamic properties of NaAlH(4): Density-functional calculations using a linear response theory</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ELECTRON-GAS</style></keyword><keyword><style  face="normal" font="default" size="100%">HYDROGEN-STORAGE MATERIALS</style></keyword><keyword><style  face="normal" font="default" size="100%">PSEUDOPOTENTIALS</style></keyword><keyword><style  face="normal" font="default" size="100%">RAMAN</style></keyword><keyword><style  face="normal" font="default" size="100%">SCATTERING</style></keyword><keyword><style  face="normal" font="default" size="100%">SODIUM ALUMINUM-HYDRIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">TETRAHYDROALUMINATE</style></keyword><keyword><style  face="normal" font="default" size="100%">X-RAY-DIFFRACTION</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2006</style></year><pub-dates><date><style  face="normal" font="default" size="100%">May</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000237950300050</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">18</style></number><volume><style face="normal" font="default" size="100%">73</style></volume><pages><style face="normal" font="default" size="100%">11</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We present a first-principles investigation of the lattice dynamics and thermodynamical properties of a complex hydride NaAlH(4), a promising material for hydrogen storage. The calculations are performed within the density-functional-theory framework and using a linear response theory. Calculations of the phonon spectrum, Born effective charges Z(*), and dielectric constants in high and low frequency limits are reported. The mode characters of the zone-center phonons, including the LO-TO splitting, are identified and compared to the experiment. The quasiharmonic approach is used to study thermal expansion as well as the mean square displacement of each atom as a function of temperature. A connection is established between the latter and the melting point. The inclusion of the zero-point motion leads to an expanded lattice compared to the static lattice, while the low frequency oscillations are found to play an important role in the melting and decomposition of NaAlH(4).&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000237950300050</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 048MDTimes Cited: 14Cited Reference Count: 33Cited References:      Gomes S, 2005, J ALLOY COMPD, V390, P305, DOI 10.1016/j.jallcom.2004.08.036     Ke XZ, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.024117     Majzoub EH, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.024118     Peles A, 2004, PHYS REV B, V70, DOI 10.1103/PhysRevB.70.165105     Iniguez J, 2004, PHYS REV B, V70, DOI 10.1103/PhysRevB.70.060101     Ozolins V, 2004, J ALLOY COMPD, V375, P1, DOI 10.1016/j.jallcom.2003.11.154     Ross DJ, 2004, CHEM PHYS LETT, V388, P430, DOI 10.1016/j.cplett.2004.03.039     Aguayo A, 2004, PHYS REV B, V69, DOI 10.1103/PhysRevB.69.155103     Hauback BC, 2003, J ALLOY COMPD, V358, P142, DOI 10.1016/S0925-8388(03)00136-1     Opalka SM, 2003, J ALLOY COMPD, V356, P486, DOI 10.1016/S0925-8388(03)00364-5     Vajeeston P, 2003, APPL PHYS LETT, V82, P2257, DOI 10.1063/1.1566086     ZUTTEL A, 2003, MATER TODAY, V6, P24, DOI 10.1016/S1369-7021(03)00922-2     Gonze X, 2002, COMP MATER SCI, V25, P478, DOI 10.1016/S0927-0256(02)00325-7     Schlapbach L, 2001, NATURE, V414, P353, DOI 10.1038/35104634     Jensen CM, 2001, APPL PHYS A-MATER, V72, P213, DOI 10.1007/s003390100784     Gross KJ, 2000, J ALLOY COMPD, V297, P270, DOI 10.1016/S0925-8388(99)00598-8     Bogdanovic B, 1997, J ALLOY COMPD, V253, P1, DOI 10.1016/S0925-8388(96)03049-6     Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865     PULLUMBI P, 1994, J CHEM PHYS, V101, P3610, DOI 10.1063/1.467546     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     BELSKII VK, 1983, RUSS J INORG CHEM, V28, P1528     LOUIE SG, 1982, PHYS REV B, V26, P1738, DOI 10.1103/PhysRevB.26.1738     BONNETOT B, 1980, J CHEM THERMODYN, V12, P249, DOI 10.1016/0021-9614(80)90043-9     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     LAUHER JW, 1979, ACTA CRYSTALLOGR B, V35, P1454, DOI 10.1107/S0567740879006701     SHIRK AE, 1973, J AM CHEM SOC, V95, P5904, DOI 10.1021/ja00799a013     TEMME FP, 1973, J CHEM SOC FARAD T 2, V69, P783, DOI 10.1039/f29736900783     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     BORN M, 1954, DYNAMICAL THEORY CRY     HERZBERG G, 1945, MOLECULAR SPECTRA MO, V2, P100     LINDEMANN FA, 1910, Z PHYS, V11, P609     LOVVIK OM, IN PRESS J MAT RESPeles, A. Chou, M. Y.AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Peles, A (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Eom, D.</style></author><author><style face="normal" font="default" size="100%">Qin, S.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Shih, C. K.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Persistent superconductivity in ultrathin Pb films: A scanning tunneling spectroscopy study</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">SHAPE RESONANCES</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2006</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jan</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000234758100078</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">2</style></number><volume><style face="normal" font="default" size="100%">96</style></volume><pages><style face="normal" font="default" size="100%">4</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;By using a low temperature scanning tunneling microscope we have probed the superconducting energy gap of epitaxially grown Pb films as a function of the layer thickness in an ultrathin regime (5-18 ML). The layer-dependent energy gap and transition temperature (T-c) show persistent quantum oscillations down to the lowest thickness without any sign of suppression. Moreover, by comparison with the quantum-well states measured above T-c and the theoretical calculations, we found that the T-c oscillation correlates directly with the density of states oscillation at E-F. The oscillation is manifested by the phase matching of the Fermi wavelength and the layer thickness, resulting in a bilayer periodicity modulated by a longer wavelength quantum beat.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000234758100078</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 004MYTimes Cited: 86Cited Reference Count: 21Cited References:      Guo Y, 2004, SCIENCE, V306, P1915, DOI 10.1126/science.1105130     Czoschke P, 2004, PHYS REV LETT, V93, DOI 10.1103/PhysRevLett.93.036103     Luh DA, 2002, PHYS REV LETT, V88, DOI 10.1103/PhysRevLett.88.256802     Su WB, 2001, PHYS REV LETT, V86, P5116, DOI 10.1103/PhysRevLett.86.5116     Luh DA, 2001, SCIENCE, V292, P1131, DOI 10.1126/science.292.5519.1131     Yeh V, 2000, PHYS REV LETT, V85, P5158, DOI 10.1103/PhysRevLett.85.5158     Zhang ZY, 1998, PHYS REV LETT, V80, P5381, DOI 10.1103/PhysRevLett.80.5381     Altfeder IB, 1997, PHYS REV LETT, V78, P2815, DOI 10.1103/PhysRevLett.78.2815     Smith AR, 1996, SCIENCE, V273, P226, DOI 10.1126/science.273.5272.226     HAVILAND DB, 1989, PHYS REV LETT, V62, P2180, DOI 10.1103/PhysRevLett.62.2180     DYNES RC, 1986, PHYS REV LETT, V57, P2195, DOI 10.1103/PhysRevLett.57.2195     ORR BG, 1985, PHYS REV B, V32, P7586, DOI 10.1103/PhysRevB.32.7586     ORR BG, 1984, PHYS REV LETT, V53, P2046, DOI 10.1103/PhysRevLett.53.2046     MILLER DL, 1977, PHYS REV B, V15, P4180, DOI 10.1103/PhysRevB.15.4180     YU M, 1976, PHYS REV B, V14, P996, DOI 10.1103/PhysRevB.14.996     TOULOUKIAN YS, 1975, THERMOPHYSICAL PROPE, V12     STRONGIN M, 1970, PHYS REV B-SOLID ST, V1, P1078, DOI 10.1103/PhysRevB.1.1078     PASKIN A, 1965, PHYS REV, V140, P1965     BLATT JM, 1963, PHYS REV LETT, V10, P332, DOI 10.1103/PhysRevLett.10.332     THOMPSON CJ, 1963, PHYS LETT, V5, P6, DOI 10.1016/S0375-9601(63)80003-1     BARDEEN J, 1957, PHYS REV, V108, P1175, DOI 10.1103/PhysRev.108.1175Eom, D Qin, S Chou, MY Shih, CKAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Univ Texas, Dept Phys, Austin, TX 78712 USA. Univ Texas, Ctr Nano &amp; Mol Sci &amp; Technol, Austin, TX 78712 USA. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Eom, D (reprint author), Univ Texas, Dept Phys, Austin, TX 78712 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Zhao, X. Y.</style></author><author><style face="normal" font="default" size="100%">Wei, C. M.</style></author><author><style face="normal" font="default" size="100%">Yang, L.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Comment on &quot;Quantum confinement and electronic properties of silicon nanowires&quot; - Reply</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">AB-INITIO CALCULATION</style></keyword><keyword><style  face="normal" font="default" size="100%">CARBON NANOTUBES</style></keyword><keyword><style  face="normal" font="default" size="100%">INSULATORS</style></keyword><keyword><style  face="normal" font="default" size="100%">OPTICAL-ABSORPTION</style></keyword><keyword><style  face="normal" font="default" size="100%">SEMICONDUCTORS</style></keyword><keyword><style  face="normal" font="default" size="100%">SPECTRA</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2005</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jun</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000229543900062</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">21</style></number><volume><style face="normal" font="default" size="100%">94</style></volume><pages><style face="normal" font="default" size="100%">1</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Editorial Material</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000229543900062</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 932HDTimes Cited: 6Cited Reference Count: 10Cited References:      Bruneval F, 2005, PHYS REV LETT, V94, DOI 10.1103/PhysRevLett.94.219701     Zhao XY, 2004, PHYS REV LETT, V92, DOI 10.1103/PhysRevLett.92.236805     Chang E, 2004, PHYS REV LETT, V92, DOI 10.1103/PhysRevLett.92.196401     Spataru CD, 2004, APPL PHYS A-MATER, V78, P1129, DOI 10.1007/s00339-003-2464-2     Spataru CD, 2004, PHYS REV LETT, V92, DOI 10.1103/PhysRevLett.92.077402     Marinopoulos AG, 2003, PHYS REV LETT, V91, DOI 10.1103/PhysRevLett.91.256402     Rohlfing M, 1998, PHYS REV LETT, V81, P2312, DOI 10.1103/PhysRevLett.81.2312     Albrecht S, 1998, PHYS REV LETT, V80, P4510, DOI 10.1103/PhysRevLett.80.4510     Benedict LX, 1998, PHYS REV LETT, V80, P4514, DOI 10.1103/PhysRevLett.80.4514     AJIKI H, 1994, PHYSICA B, V201, P349, DOI 10.1016/0921-4526(94)91112-6Zhao, XY Wei, CM Yang, L Chou, MYAMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Acad Sinica, Inst Phys, Taipei 11529, Taiwan.Zhao, XY (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Yvon, K.</style></author><author><style face="normal" font="default" size="100%">Renaudin, G.</style></author><author><style face="normal" font="default" size="100%">Wei, C. M.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Hydrogenation-induced insulating state in the intermetallic compound LaMg2Ni</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">COMPLEXES</style></keyword><keyword><style  face="normal" font="default" size="100%">ELECTRONIC-STRUCTURE</style></keyword><keyword><style  face="normal" font="default" size="100%">FILMS</style></keyword><keyword><style  face="normal" font="default" size="100%">METAL HYDRIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">MG</style></keyword><keyword><style  face="normal" font="default" size="100%">STORAGE</style></keyword><keyword><style  face="normal" font="default" size="100%">SWITCHABLE OPTICAL-PROPERTIES</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2005</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Feb</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000227140400052</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">6</style></number><volume><style face="normal" font="default" size="100%">94</style></volume><pages><style face="normal" font="default" size="100%">4</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Hydrogenation-induced metal-semiconductor transitions usually occur in simple systems based on rare earths and/or magnesium, accompanied by major reconstructions of the metal host (atom shifts &amp;gt;2 Angstrom). We report on the first such transition in a quaternary system based on a transition element. Metallic LaMg2Ni absorbs hydrogen near ambient conditions, forming the nonmetallic hydride LaMg2NiH7 which has a nearly unchanged metal host structure (atom shifts &amp;lt;0.7 Angstrom). The transition is induced by a charge transfer of conduction electrons into tetrahedral [NiH4](4-) complexes having closed-shell electron configurations.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000227140400052</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 899JJTimes Cited: 21Cited Reference Count: 17Cited References:      YVON K, 2004, ENCY MAT SCI TECHNOL, P1     Alford JA, 2003, PHYS REV B, V67     Renaudin G, 2003, J ALLOY COMPD, V350, P145, DOI 10.1016/S0925-8388(02)00963-5     Bowman RC, 2002, MRS BULL, V27, P688, DOI 10.1557/mrs2002.223     Cerny R, 2002, J ALLOY COMPD, V340, P180, DOI 10.1016/S0925-8388(02)00050-6     Isidorsson J, 2002, APPL PHYS LETT, V80, P2305, DOI 10.1063/1.1463205     Richardson TJ, 2002, APPL PHYS LETT, V80, P1349, DOI 10.1063/1.1454218     Schlapbach L, 2001, NATURE, V414, P353, DOI 10.1038/35104634     GRIESSEN R, 2001, EUROPHYS NEWS, V32, P41, DOI 10.1051/epn:2001201     Ng KK, 1997, PHYS REV LETT, V78, P1311, DOI 10.1103/PhysRevLett.78.1311     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     Huiberts JN, 1996, NATURE, V380, P231, DOI 10.1038/380231a0     VAJDA P, 1995, HDB PHYSICS CHEM RAR, V20, P207, DOI 10.1016/S0168-1273(05)80071-6     KRESSE G, 1994, PHYS REV B, V49, P14251, DOI 10.1103/PhysRevB.49.14251     ORGAZ E, 1993, Z PHYS CHEM, V181, P1     REANUDIN C, IN PRESS     YVON K, IN PRESS ENCY INORGAYvon, K Renaudin, G Wei, CM Chou, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Univ Geneva, Lab Cristallog, CH-1211 Geneva 4, Switzerland. Acad Sinica, Inst Phys, Taipei 11529, Taiwan. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Yvon, K (reprint author), Univ Geneva, Lab Cristallog, CH-1211 Geneva 4, Switzerland</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chang, C. M.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Alternative low-symmetry structure for 13-atom metal clusters</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ATOMS</style></keyword><keyword><style  face="normal" font="default" size="100%">ELECTRONIC SHELL STRUCTURE</style></keyword><keyword><style  face="normal" font="default" size="100%">EXCHANGE</style></keyword><keyword><style  face="normal" font="default" size="100%">MAGIC NUMBERS</style></keyword><keyword><style  face="normal" font="default" size="100%">MAGNETIC-MOMENTS</style></keyword><keyword><style  face="normal" font="default" size="100%">PSEUDOPOTENTIALS</style></keyword><keyword><style  face="normal" font="default" size="100%">TRANSITION</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2004</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Sep</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000224131400035</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">13</style></number><volume><style face="normal" font="default" size="100%">93</style></volume><pages><style face="normal" font="default" size="100%">4</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The atomic geometry, electronic structure, and magnetic moment of 4d transition-metal clusters with 13 atoms are studied by pseudopotential density-functional calculations. We find a new buckled biplanar structure with a C-2v symmetry stabilized by enhanced s-d hybridization. It has a lower energy than the close-packed icosahedral or cuboctahedral structure for elements with more than half-filled d shells. The magnetic moments of this buckled biplanar structure are found to be smaller than those of the icosahedral structure and closer to available experimental results.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000224131400035</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 857PSTimes Cited: 79Cited Reference Count: 31Cited References:      Hakkinen H, 2003, J PHYS CHEM A, V107, P6168, DOI 10.1021/jp035437i     KHANNA SN, 2003, QUANTUM PHENOMENA CL     Oviedo J, 2002, J CHEM PHYS, V117, P9548, DOI 10.1063/1.1524154     Hakkinen H, 2002, PHYS REV LETT, V89, DOI 10.1103/PhysRevLett.89.033401     Kumar V, 2002, PHYS REV B, V65     Thomas OC, 2001, J CHEM PHYS, V114, P5514, DOI 10.1063/1.1349547     Moseler M, 2001, PHYS REV LETT, V86, P2545, DOI 10.1103/PhysRevLett.86.2545     Rao BK, 2000, PHYS REV B, V62, P4666, DOI 10.1103/PhysRevB.62.4666     Calleja M, 1999, PHYS REV B, V60, P2020, DOI 10.1103/PhysRevB.60.2020     Sakurai M, 1999, J CHEM PHYS, V111, P235, DOI 10.1063/1.479268     Reddy BV, 1999, PHYS REV B, V59, P5214, DOI 10.1103/PhysRevB.59.5214     Akola J, 1998, PHYS REV B, V58, P3601, DOI 10.1103/PhysRevB.58.3601     Watari N, 1997, J CHEM PHYS, V106, P7531, DOI 10.1063/1.473751     Haberlen OD, 1997, J CHEM PHYS, V106, P5189     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     KRESSE G, 1994, J PHYS-CONDENS MAT, V6, P8245, DOI 10.1088/0953-8984/6/40/015     KRESSE G, 1994, PHYS REV B, V49, P14251, DOI 10.1103/PhysRevB.49.14251     COX AJ, 1994, PHYS REV B, V49, P12295, DOI 10.1103/PhysRevB.49.12295     COX AJ, 1993, PHYS REV LETT, V71, P923, DOI 10.1103/PhysRevLett.71.923     REDDY BV, 1993, PHYS REV LETT, V70, P3323, DOI 10.1103/PhysRevLett.70.3323     PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671     PERDEW JP, 1991, ELECT STRUCTURE SOLI     MARTIN TP, 1990, CHEM PHYS LETT, V172, P209, DOI 10.1016/0009-2614(90)85389-T     SCHRIVER KE, 1990, PHYS REV LETT, V64, P2539, DOI 10.1103/PhysRevLett.64.2539     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     KNIGHT WD, 1984, PHYS REV LETT, V52, P2141, DOI 10.1103/PhysRevLett.52.2141     NOSE S, 1984, J CHEM PHYS, V81, P511     ECHT O, 1981, PHYS REV LETT, V47, P1121, DOI 10.1103/PhysRevLett.47.1121     MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI 10.1103/PhysRevB.13.5188     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, P864Chang, CM Chou, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Natl Dong Hwa Univ, Dept Phys, Hualien 974, Taiwan. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Chang, CM (reprint author), Natl Dong Hwa Univ, Dept Phys, Hualien 974, Taiwancmc@mail.ndhu.edu.tw</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Peles, A.</style></author><author><style face="normal" font="default" size="100%">Alford, J. A.</style></author><author><style face="normal" font="default" size="100%">Ma, Z.</style></author><author><style face="normal" font="default" size="100%">Yang, L.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">First-principles study of NaAlH(4) and Na(3)AlH(6) complex hydrides</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">1ST</style></keyword><keyword><style  face="normal" font="default" size="100%">ALUMINUM HYDRIDES</style></keyword><keyword><style  face="normal" font="default" size="100%">ELECTRON-GAS</style></keyword><keyword><style  face="normal" font="default" size="100%">ENERGIES</style></keyword><keyword><style  face="normal" font="default" size="100%">HYDROGEN-STORAGE MATERIALS</style></keyword><keyword><style  face="normal" font="default" size="100%">PRINCIPLES</style></keyword><keyword><style  face="normal" font="default" size="100%">PSEUDOPOTENTIALS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2004</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Oct</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000224856000030</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">16</style></number><volume><style face="normal" font="default" size="100%">70</style></volume><pages><style face="normal" font="default" size="100%">7</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We present a first-principles investigation of the structural properties, electronic structure, and the chemical stability of the complex hydrides NaAlH(4) and Na(3)AlH(6). The calculations are performed within the density functional framework employing norm conserving pseudopotentials. The structural properties of both hydrides compare well with experimental data. A detailed study of the electronic structure and the charge-density redistribution reveal the features of an ionic covalent bonding between Al and H in the (AlH(4))(-) and (AlH(6))(-3) anionic complexes embedded in the matrix of Na(+) cations. The orbital hybridization and the characteristics of bonding orbitals within the complexes are identified. The calculated reaction energies of these complex hydrides are in good agreement with the experimentally determined values.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000224856000030</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 867QBTimes Cited: 49Cited Reference Count: 29Cited References:      Iniguez J, 2004, PHYS REV B, V70, DOI 10.1103/PhysRevB.70.060101     Aguayo A, 2004, PHYS REV B, V69, DOI 10.1103/PhysRevB.69.155103     de Dompablo MEAY, 2004, J ALLOY COMPD, V364, P6     Vajeeston P, 2004, PHYS REV B, V69, DOI 10.1103/PhysRevB.69.020104     Vajeeston P, 2003, PHYS REV B, V68, DOI 10.1103/PhysRevB.68.212101     Hauback BC, 2003, J ALLOY COMPD, V358, P142, DOI 10.1016/S0925-8388(03)00136-1     Opalka SM, 2003, J ALLOY COMPD, V356, P486, DOI 10.1016/S0925-8388(03)00364-5     VAJEETSON P, 2003, APPL PHYS LETT, V82, P22557     ZUTTEL A, 2003, MATER TODAY, V6, P24, DOI 10.1016/S1369-7021(03)00922-2     Gross KJ, 2002, J ALLOY COMPD, V330, P683, DOI 10.1016/S0925-8388(01)01586-9     Schlapbach L, 2001, NATURE, V414, P353, DOI 10.1038/35104634     Jensen CM, 2001, APPL PHYS A-MATER, V72, P213, DOI 10.1007/s003390100784     Bogdanovic B, 2000, J ALLOY COMPD, V302, P36, DOI 10.1016/S0925-8388(99)00663-5     Ronnebro E, 2000, J ALLOY COMPD, V299, P101, DOI 10.1016/S0925-8388(99)00665-9     Bogdanovic B, 1997, J ALLOY COMPD, V253, P1, DOI 10.1016/S0925-8388(96)03049-6     Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865     PERDEW JP, 1991, PHYS REV LETT, V66, P508, DOI 10.1103/PhysRevLett.66.508     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     HYBERTSEN MS, 1986, PHYS REV B, V34, P5390, DOI 10.1103/PhysRevB.34.5390     CHELIKOWSKY JR, 1986, PHYS REV LETT, V56, P961, DOI 10.1103/PhysRevLett.56.961     BELSKII VK, 1983, RUSS J INORG CHEM, V28, P1528     LOUIE SG, 1982, PHYS REV B, V26, P1738, DOI 10.1103/PhysRevB.26.1738     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     LAUHER JW, 1979, ACTA CRYSTALLOGR B, V35, P1454, DOI 10.1107/S0567740879006701     MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI 10.1103/PhysRevB.13.5188     HEDIN L, 1965, PHYS REV, V139, pA796, DOI 10.1103/PhysRev.139.A796     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     SINGH D, UNPUBPeles, A Alford, JA Ma, Z Yang, L Chou, MYAMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Peles, A (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Zhao, X. Y.</style></author><author><style face="normal" font="default" size="100%">Wei, C. M.</style></author><author><style face="normal" font="default" size="100%">Yang, L.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Quantum confinement and electronic properties of silicon nanowires</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">1ST-PRINCIPLES</style></keyword><keyword><style  face="normal" font="default" size="100%">BAND-GAPS</style></keyword><keyword><style  face="normal" font="default" size="100%">BUILDING-BLOCKS</style></keyword><keyword><style  face="normal" font="default" size="100%">DEVICES</style></keyword><keyword><style  face="normal" font="default" size="100%">OPTICAL-PROPERTIES</style></keyword><keyword><style  face="normal" font="default" size="100%">POROUS SILICON</style></keyword><keyword><style  face="normal" font="default" size="100%">WIRES</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2004</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jun</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000221961900044</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">23</style></number><volume><style face="normal" font="default" size="100%">92</style></volume><pages><style face="normal" font="default" size="100%">4</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We investigate the structural, electronic, and optical properties of hydrogen-passivated silicon nanowires along [110] and [111] directions with diameter d up to 4.2 nm from first principles. The size and orientation dependence of the band gap is investigated and the local-density gap is corrected with the GW approximation. Quantum confinement becomes significant for d&amp;lt;2.2 nm, where the dielectric function exhibits strong anisotropy and new low-energy absorption peaks start to appear in the imaginary part of the dielectric function for polarization along the wire axis.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000221961900044</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 828GNTimes Cited: 234Cited Reference Count: 22Cited References:      Ma DDD, 2003, SCIENCE, V299, P1874, DOI 10.1126/science.1080313     ZHAO Y, 2003, PHYS REV LETT, V91, P35501     Katz D, 2002, PHYS REV LETT, V89     Cui Y, 2001, APPL PHYS LETT, V78, P2214, DOI 10.1063/1.1363692     Cui Y, 2001, SCIENCE, V291, P851, DOI 10.1126/science.291.5505.851     Duan XF, 2001, NATURE, V409, P66, DOI 10.1038/35051047     Landman U, 2000, PHYS REV LETT, V85, P1958, DOI 10.1103/PhysRevLett.85.1958     Duan XF, 2000, APPL PHYS LETT, V76, P1116, DOI 10.1063/1.125956     Holmes JD, 2000, SCIENCE, V287, P1471, DOI 10.1126/science.287.5457.1471     Morales AM, 1998, SCIENCE, V279, P208, DOI 10.1126/science.279.5348.208     Xia JB, 1997, PHYS REV B, V55, P15688, DOI 10.1103/PhysRevB.55.15688     DELLEY B, 1995, APPL PHYS LETT, V67, P2370, DOI 10.1063/1.114348     YEH CY, 1994, PHYS REV B, V50, P14405, DOI 10.1103/PhysRevB.50.14405     DELERUE C, 1993, PHYS REV B, V48, P11024, DOI 10.1103/PhysRevB.48.11024     HYBERTSEN MS, 1993, PHYS REV B, V48, P4608, DOI 10.1103/PhysRevB.48.4608     BUDA F, 1992, PHYS REV LETT, V69, P1272, DOI 10.1103/PhysRevLett.69.1272     READ AJ, 1992, PHYS REV LETT, V69, P1232, DOI 10.1103/PhysRevLett.69.1232     SANDERS GD, 1992, PHYS REV B, V45, P9202, DOI 10.1103/PhysRevB.45.9202     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     CANHAM LT, 1990, APPL PHYS LETT, V57, P1046, DOI 10.1063/1.103561     COHEN ML, 1988, ELECT STRUCTURE OPTI     HYBERTSEN MS, 1986, PHYS REV B, V34, P5390, DOI 10.1103/PhysRevB.34.5390Zhao, XY Wei, CM Yang, L Chou, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Acad Sinica, Inst Phys, Taipei 11529, Taiwan.Zhao, XY (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Upton, M. H.</style></author><author><style face="normal" font="default" size="100%">Wei, C. M.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Miller, T.</style></author><author><style face="normal" font="default" size="100%">Chiang, T. C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Thermal stability and electronic structure of atomically uniform Pb films on Si(111)</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">GROWTH</style></keyword><keyword><style  face="normal" font="default" size="100%">PHOTOEMISSION</style></keyword><keyword><style  face="normal" font="default" size="100%">SCHOTTKY-BARRIER</style></keyword><keyword><style  face="normal" font="default" size="100%">STATES</style></keyword><keyword><style  face="normal" font="default" size="100%">SURFACES</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2004</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jul</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000222532100057</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">2</style></number><volume><style face="normal" font="default" size="100%">93</style></volume><pages><style face="normal" font="default" size="100%">4</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Atomically uniform Pb films are successfully prepared on Si(111), despite a large lattice mismatch. Angle-resolved photoemission measurements of the electronic structure show layer-resolved quantum well states which can be correlated with dramatic variations in thermal stability. The odd film thicknesses N=5, 7, and 9 monolayers show sharp quantum well states. The even film thicknesses N=6 and 8 do not, but are much more stable than the odd film thicknesses. This correlation is discussed in terms of a total energy calculation and Friedel-like oscillations in properties.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000222532100057</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 836CFTimes Cited: 90Cited Reference Count: 21Cited References:      Wei CM, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.233408     Mans A, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.195410     Luh DA, 2002, PHYS REV LETT, V88, DOI 10.1103/PhysRevLett.88.256802     Hupalo M, 2002, PHYS REV B, V65, DOI 10.1103/PhysRevB.65.205406     Hupalo M, 2001, PHYS REV B, V64, DOI 10.1103/PhysRevB.64.155307     Schmidt T, 2001, SURF SCI, V480, P137, DOI 10.1016/S0039-6028(01)00828-7     Su WB, 2001, PHYS REV LETT, V86, P5116, DOI 10.1103/PhysRevLett.86.5116     Luh DA, 2001, SCIENCE, V292, P1131, DOI 10.1126/science.292.5519.1131     Chiang TC, 2000, SURF SCI REP, V39, P181, DOI 10.1016/S0167-5729(00)00006-6     Paggel JJ, 1999, SCIENCE, V283, P1709, DOI 10.1126/science.283.5408.1709     Schmitsdorf RF, 1999, EUR PHYS J B, V7, P457, DOI 10.1007/s100510050634     Altfeder IB, 1997, PHYS REV LETT, V78, P2815, DOI 10.1103/PhysRevLett.78.2815     JALOCHOWSKI M, 1995, PHYS REV B, V51, P7231, DOI 10.1103/PhysRevB.51.7231     HWANG IS, 1995, SURF SCI, V323, P241, DOI 10.1016/0039-6028(94)00613-X     JALOCHOWSKI M, 1992, PHYS REV B, V46, P4693, DOI 10.1103/PhysRevB.46.4693     CARLISLE JA, 1992, PHYS REV B, V45, P3400, DOI 10.1103/PhysRevB.45.3400     HESLINGA DR, 1990, PHYS REV LETT, V64, P1589, DOI 10.1103/PhysRevLett.64.1589     SMITH NV, 1985, PHYS REV B, V32, P3549, DOI 10.1103/PhysRevB.32.3549     ESTRUP PJ, 1964, SURF SCI, V2, P465, DOI 10.1016/0039-6028(64)90088-3     TRINGIDES MC, COMMUNICATION     WEI CM, UNPUBUpton, MH Wei, CM Chou, MY Miller, T Chiang, TCAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA. Univ Illinois, Dept Phys, Urbana, IL 61801 USA. Acad Sinica, Inst Phys, Taipei 11529, Taiwan. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Upton, MH (reprint author), Univ Illinois, Frederick Seitz Mat Res Lab, 104 S Goodwin Ave, Urbana, IL 61801 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wei, C. M.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Effects of the substrate on quantum well states: A first-principles study for Ag/Fe(100)</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">AG</style></keyword><keyword><style  face="normal" font="default" size="100%">GROWTH</style></keyword><keyword><style  face="normal" font="default" size="100%">METALLIC OVERLAYERS</style></keyword><keyword><style  face="normal" font="default" size="100%">PHOTOEMISSION</style></keyword><keyword><style  face="normal" font="default" size="100%">SUPERLATTICES</style></keyword><keyword><style  face="normal" font="default" size="100%">SURFACE</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2003</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Sep</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000185861900075</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">12</style></number><volume><style face="normal" font="default" size="100%">68</style></volume><pages><style face="normal" font="default" size="100%">5</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We have studied the properties of quantum well states in supported Ag(100) films on the Fe substrate by first-principles density-functional calculations. The energies of these quantum well states as a function of thickness N are examined in terms of the characteristic phase shift of the electronic wave function at the interface. These energy-dependent phase shifts are determined numerically for both the film-substrate and film-vacuum interfaces. It is also found that the substrate has a major effect on film stability, enhancing the stability of the N=5 film and reversing that of the N=2 film.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000185861900075</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 731AGTimes Cited: 29Cited Reference Count: 25Cited References:      Hong HW, 2003, PHYS REV LETT, V90, DOI 10.1103/PhysRevLett.90.076104     Paggel JJ, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.233403     Otero R, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.115401     Tang HR, 2002, CHEM PHYS LETT, V355, P410, DOI 10.1016/S0009-2614(02)00252-X     Ogawa S, 2002, PHYS REV LETT, V88, DOI 10.1103/PhysRevLett.88.116801     Hupalo M, 2002, PHYS REV B, V65, DOI 10.1103/PhysRevB.65.205406     Qiu ZQ, 2002, J PHYS-CONDENS MAT, V14, pR169, DOI 10.1088/0953-8984/14/8/201     Hupalo M, 2001, SURF SCI, V493, P526, DOI 10.1016/S0039-6028(01)01262-6     Su WB, 2001, PHYS REV LETT, V86, P5116, DOI 10.1103/PhysRevLett.86.5116     Luh DA, 2001, SCIENCE, V292, P1131, DOI 10.1126/science.292.5519.1131     Paggel JJ, 2000, PHYS REV B, V61, P1804, DOI 10.1103/PhysRevB.61.1804     Chiang TC, 2000, SURF SCI REP, V39, P181, DOI 10.1016/S0167-5729(00)00006-6     Paggel JJ, 1999, SCIENCE, V283, P1709, DOI 10.1126/science.283.5408.1709     Zhang ZY, 1998, PHYS REV LETT, V80, P5381, DOI 10.1103/PhysRevLett.80.5381     Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169     Crampin S, 1996, PHYS REV B, V53, P13817, DOI 10.1103/PhysRevB.53.13817     SMITH NV, 1994, PHYS REV B, V49, P332, DOI 10.1103/PhysRevB.49.332     ORTEGA JE, 1993, PHYS REV B, V47, P1540, DOI 10.1103/PhysRevB.47.1540     ORTEGA JE, 1992, PHYS REV LETT, V69, P844, DOI 10.1103/PhysRevLett.69.844     PERDEW JP, 1991, ELECT STRUCTURE SOLI     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     BAIBICH MN, 1988, PHYS REV LETT, V61, P2472, DOI 10.1103/PhysRevLett.61.2472     MILLER T, 1988, PHYS REV LETT, V61, P1404, DOI 10.1103/PhysRevLett.61.1404     COLERIDGE PT, 1982, PHYS REV B, V25, P7818, DOI 10.1103/PhysRevB.25.7818     MCRAE EG, 1981, SURF SCI, V108, P435, DOI 10.1016/0039-6028(81)90559-8Wei, CM Chou, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Acad Sinica, Inst Phys, Taipei 11529, Taiwan. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Wei, CM (reprint author), Acad Sinica, Inst Phys, Taipei 11529, Taiwan</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Alford, J. A.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Chang, E. K.</style></author><author><style face="normal" font="default" size="100%">Louie, S. G.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">First-principles studies of quasiparticle band structures of cubic YH3 and LaH3</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ENERGIES</style></keyword><keyword><style  face="normal" font="default" size="100%">FILMS</style></keyword><keyword><style  face="normal" font="default" size="100%">GAPS</style></keyword><keyword><style  face="normal" font="default" size="100%">HYDRIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">LANTHANUM</style></keyword><keyword><style  face="normal" font="default" size="100%">METALS</style></keyword><keyword><style  face="normal" font="default" size="100%">QUASI-PARTICLE CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">SEMICONDUCTORS</style></keyword><keyword><style  face="normal" font="default" size="100%">SOLIDS</style></keyword><keyword><style  face="normal" font="default" size="100%">SWITCHABLE OPTICAL-PROPERTIES</style></keyword><keyword><style  face="normal" font="default" size="100%">YTTRIUM</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2003</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Mar</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000182158000041</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">12</style></number><volume><style face="normal" font="default" size="100%">67</style></volume><pages><style face="normal" font="default" size="100%">7</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Quasiparticle band structures for the cubic trihydrides YH3 and LaH3 have been calculated by evaluating the self-energy in the GW approximation using ab initio pseudopotentials and plane waves. These are the prototype metal hydrides that exhibit switchable optical properties. For both materials, the local-density approximation (LDA) yields semimetallic energy bands with a direct overlap of about 1 eV. We find the self-energy correction to the LDA energies opens a gap at Gamma of 0.8-0.9 eV for LaH3 and 0.2-0.3 eV for YH3, where the latter is in sharp contrast to a previous study using linear-muffin-tin orbitals. The quasiparticle band gaps are analyzed as a function of an initial shift in the LDA bands used to evaluate the random-phase approximation screening in constructing the self-energy. We also make a comparison of results obtained by using two different pseudopotentials, each designed to better approximate exchange and correlation between the semicore states and valence states of Y and La.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000182158000041</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 666CLTimes Cited: 15Cited Reference Count: 34Cited References:      Usuda M, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.125101     van Gelderen P, 2002, PHYS REV B, V66     Chang EK, 2001, PHYS REV B, V64     van der Molen SJ, 2001, PHYS REV B, V63     van Gogh ATM, 2001, PHYS REV B, V63, part. no., DOI 10.1103/PhysRevB.63.195105     Kierey H, 2001, PHYS REV B, V63     van Gelderen P, 2000, PHYS REV LETT, V85, P2989, DOI 10.1103/PhysRevLett.85.2989     Miyake T, 2000, PHYS REV B, V61, P16491, DOI 10.1103/PhysRevB.61.16491     Aulbur WG, 2000, SOLID STATE PHYS, V54, P1     OSHIKIRI M, 2000, J PHYS SOC JPN, V69, P2123     Ng KK, 1999, PHYS REV B, V59, P5398, DOI 10.1103/PhysRevB.59.5398     van der Sluis P, 1998, APPL PHYS LETT, V73, P1826, DOI 10.1063/1.122295     Rohlfing M, 1998, PHYS REV B, V57, P6485, DOI 10.1103/PhysRevB.57.6485     Eder R, 1997, PHYS REV B, V56, P10115, DOI 10.1103/PhysRevB.56.10115     Shirley EL, 1997, PHYS REV B, V56, P6648, DOI 10.1103/PhysRevB.56.6648     vanderSluis P, 1997, APPL PHYS LETT, V70, P3356, DOI 10.1063/1.119169     Kelly PJ, 1997, PHYS REV LETT, V78, P1315, DOI 10.1103/PhysRevLett.78.1315     Huiberts JN, 1996, NATURE, V380, P231, DOI 10.1038/380231a0     ROHLFING M, 1995, PHYS REV LETT, V75, P3489, DOI 10.1103/PhysRevLett.75.3489     WANG Y, 1994, PHYS REV B, V49, P10731, DOI 10.1103/PhysRevB.49.10731     WANG Y, 1993, PHYS REV LETT, V71, P1226, DOI 10.1103/PhysRevLett.71.1226     DEKKER JP, 1993, J PHYS-CONDENS MAT, V5, P4805, DOI 10.1088/0953-8984/5/27/025     WANG Y, 1991, PHYS REV B, V44, P10339, DOI 10.1103/PhysRevB.44.10339     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     NORTHRUP JE, 1989, PHYS REV B, V39, P8198, DOI 10.1103/PhysRevB.39.8198     HYBERTSEN MS, 1986, PHYS REV B, V34, P5390, DOI 10.1103/PhysRevB.34.5390     PERDEW JP, 1983, PHYS REV LETT, V51, P1884, DOI 10.1103/PhysRevLett.51.1884     SHAM LJ, 1983, PHYS REV LETT, V51, P1888, DOI 10.1103/PhysRevLett.51.1888     LOUIE SG, 1982, PHYS REV B, V26, P1738, DOI 10.1103/PhysRevB.26.1738     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     HEDIN L, 1969, SOLID STATE PHYS, V23, P1     HEDIN L, 1965, PHYS REV, V139, pA796, DOI 10.1103/PhysRev.139.A796     WISER N, 1963, PHYS REV, V129, P62, DOI 10.1103/PhysRev.129.62     ADLER SL, 1962, PHYS REV, V126, P413, DOI 10.1103/PhysRev.126.413Alford, JA Chou, MY Chang, EK Louie, SGAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. Univ Calif Berkeley, Lawrence Berkeley Lab, Div Mat Sci, Berkeley, CA 94720 USA.Alford, JA (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Hong, H. W.</style></author><author><style face="normal" font="default" size="100%">Wei, C. M.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Wu, Z.</style></author><author><style face="normal" font="default" size="100%">Basile, L.</style></author><author><style face="normal" font="default" size="100%">Chen, H.</style></author><author><style face="normal" font="default" size="100%">Holt, M.</style></author><author><style face="normal" font="default" size="100%">Chiang, T. C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Alternating layer and island growth of Pb on Si by spontaneous quantum phase separation</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ENERGIES</style></keyword><keyword><style  face="normal" font="default" size="100%">FILMS</style></keyword><keyword><style  face="normal" font="default" size="100%">HEIGHT</style></keyword><keyword><style  face="normal" font="default" size="100%">PB/SI(111)-(7X7)</style></keyword><keyword><style  face="normal" font="default" size="100%">UNIFORM</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2003</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Feb</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000181090800032</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">7</style></number><volume><style face="normal" font="default" size="100%">90</style></volume><pages><style face="normal" font="default" size="100%">4</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Real-time in situ x-ray studies of continuous Pb deposition on Si(111)-(7x7) at 180 K reveal an unusual growth behavior. A wetting layer forms first to cover the entire surface. Then islands of a fairly uniform height of about five monolayers form on top of the wetting layer and grow to fill the surface. The growth then switches to a layer-by-layer mode upon further deposition. This behavior of alternating layer and island growth can be attributed to spontaneous quantum phase separation based on a first-principles calculation of the system energy.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000181090800032</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 647JZTimes Cited: 60Cited Reference Count: 17Cited References:      Wei CM, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.233408     Otero R, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.115401     Hupalo M, 2001, SURF SCI, V493, P526, DOI 10.1016/S0039-6028(01)01262-6     Materzanini G, 2001, PHYS REV B, V63, DOI 10.1103/PhysRevB.63.235405     Su WB, 2001, PHYS REV LETT, V86, P5116, DOI 10.1103/PhysRevLett.86.5116     Luh DA, 2001, SCIENCE, V292, P1131, DOI 10.1126/science.292.5519.1131     Budde K, 2000, PHYS REV B, V61, P10602     Chiang TC, 2000, SURF SCI REP, V39, P181, DOI 10.1016/S0167-5729(00)00006-6     Gavioli L, 1999, PHYS REV LETT, V82, P129, DOI 10.1103/PhysRevLett.82.129     Zhang ZY, 1998, PHYS REV LETT, V80, P5381, DOI 10.1103/PhysRevLett.80.5381     Boettger JC, 1998, J PHYS-CONDENS MAT, V10, P893, DOI 10.1088/0953-8984/10/4/017     Altfeder IB, 1997, PHYS REV LETT, V78, P2815, DOI 10.1103/PhysRevLett.78.2815     Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169     WEITERING HH, 1992, PHYS REV B, V45, P5991, DOI 10.1103/PhysRevB.45.5991     ZANGWILL A, 1988, PHYSICS SURFACES     CRACKNELL AP, 1984, METALS PHONON EL 13C, V3, P275     KNIGHT WD, 1984, PHYS REV LETT, V52, P2141, DOI 10.1103/PhysRevLett.52.2141Hong, HW Wei, CM Chou, MY Wu, Z Basile, L Chen, H Holt, M Chiang, TCAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA. Acad Sinica, Inst Phys, Taipei 11529, Taiwan. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Univ Illinois, Dept Mat Sci &amp; Engn, Urbana, IL 61801 USA. Univ Illinois, Dept Phys, Urbana, IL 61801 USA. City Univ Hong Kong, Dept Phys &amp; Mat Sci, Kowloon, Hong Kong, Peoples R China.Hong, HW (reprint author), Univ Illinois, Frederick Seitz Mat Res Lab, 104 S Goodwin Ave, Urbana, IL 61801 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Kidd, T. E.</style></author><author><style face="normal" font="default" size="100%">Miller, T.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Chiang, T. C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Comment on &quot;Sn/Ge(111) surface charge-density-wave phase transition&quot; - Reply</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">2002</style></year><pub-dates><date><style  face="normal" font="default" size="100%">May</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000175192100064</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">18</style></number><volume><style face="normal" font="default" size="100%">88</style></volume><pages><style face="normal" font="default" size="100%">1</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Editorial Material</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000175192100064</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 544ZQTimes Cited: 3Cited Reference Count: 4Cited References:      PETERSEN I, 2002, PHYS REV LETT, V8818, P9701     Kidd TE, 2000, PHYS REV LETT, V85, P3684, DOI 10.1103/PhysRevLett.85.3684     Melechko AV, 2000, PHYS REV B, V61, P2235, DOI 10.1103/PhysRevB.61.2235     Santoro G, 1999, PHYS REV B, V59, P1891, DOI 10.1103/PhysRevB.59.1891Kidd, TE Miller, T Chou, MY Chiang, TCAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Univ Illinois, Dept Phys, Urbana, IL 61801 USA. Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Kidd, TE (reprint author), Univ Illinois, Dept Phys, 1110 W Green St, Urbana, IL 61801 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Kidd, T. E.</style></author><author><style face="normal" font="default" size="100%">Miller, T.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Chiang, T. C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Electron-hole coupling and the charge density wave transition in TiSe2</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">1T-TISE2</style></keyword><keyword><style  face="normal" font="default" size="100%">BAND-STRUCTURE</style></keyword><keyword><style  face="normal" font="default" size="100%">EXCITONIC INSULATOR</style></keyword><keyword><style  face="normal" font="default" size="100%">PHOTOEMISSION</style></keyword><keyword><style  face="normal" font="default" size="100%">SEMIMETAL</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2002</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jun</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000175709100029</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">22</style></number><volume><style face="normal" font="default" size="100%">88</style></volume><pages><style face="normal" font="default" size="100%">4</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Angle-resolved photoemission is employed to measure the band structure of TiSe2 in order to clarify the nature of the (2x2x2 ) charge density wave transition. The results show a very small indirect gap in the normal phase transforming into a larger indirect gap at a different location in the Brillouin zone. Fermi surface topology is irrelevant in this case. Instead, electron-hole coupling together with a novel indirect Jahn-Teller effect drives the transition.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000175709100029</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 553ZWTimes Cited: 47Cited Reference Count: 18Cited References:      Holt M, 2001, PHYS REV LETT, V86, P3799, DOI 10.1103/PhysRevLett.86.3799     Pillo T, 2000, PHYS REV B, V61, P16213, DOI 10.1103/PhysRevB.61.16213     PEHLKE E, 1990, PHYS REV B, V41, P2982, DOI 10.1103/PhysRevB.41.2982     GORKOV L, 1989, CHARGE DENSITY WAVES     MOTIZUKI K, 1986, STRUCTURAL PHASE TRA     ANDERSON O, 1985, PHYS REV LETT, V55, P2188, DOI 10.1103/PhysRevLett.55.2188     BENESH GA, 1985, J PHYS C SOLID STATE, V18, P1595, DOI 10.1088/0022-3719/18/8/007     KARSCHNICK G, 1985, SURF SCI, V155, P46, DOI 10.1016/0039-6028(85)90403-0     STOFFEL NG, 1985, PHYS REV B, V31, P8049, DOI 10.1103/PhysRevB.31.8049     TRAUM MM, 1978, PHYS REV B, V17, P1836, DOI 10.1103/PhysRevB.17.1836     ZUNGER A, 1978, PHYS REV B, V17, P1839, DOI 10.1103/PhysRevB.17.1839     HUGHES HP, 1977, J PHYS C SOLID STATE, V10, pL319, DOI 10.1088/0022-3719/10/11/009     WHITE RM, 1977, NUOVO CIMENTO B, V38, P280, DOI 10.1007/BF02723497     DISALVO FJ, 1976, PHYS REV B, V14, P4321, DOI 10.1103/PhysRevB.14.4321     WILSON JA, 1975, ADV PHYS, V24, P117, DOI 10.1080/00018737500101391     WILSON JA, 1969, ADV PHYS, V18, P193, DOI 10.1080/00018736900101307     KOHN W, 1967, PHYS REV LETT, V19, P439, DOI 10.1103/PhysRevLett.19.439     KNOX RS, 1963, SOLID STATE PHYS S, V5, P100Kidd, TE Miller, T Chou, MY Chiang, TCAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Univ Illinois, Dept Phys, Urbana, IL 61801 USA. Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Kidd, TE (reprint author), Univ Illinois, Dept Phys, 1110 W Green St, Urbana, IL 61801 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chiang, T. C.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Kidd, T.</style></author><author><style face="normal" font="default" size="100%">Miller, T.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Fermi surfaces and energy gaps in Sn/Ge(111)</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physics-Condensed Matter</style></secondary-title><alt-title><style face="normal" font="default" size="100%">J. Phys.-Condes. Matter</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ALPHA-PHASE</style></keyword><keyword><style  face="normal" font="default" size="100%">CHARGE-DENSITY-WAVE</style></keyword><keyword><style  face="normal" font="default" size="100%">DEFECTS</style></keyword><keyword><style  face="normal" font="default" size="100%">INTERFACES</style></keyword><keyword><style  face="normal" font="default" size="100%">PHASE-TRANSITION</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2002</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jan</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000173811800005</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">1</style></number><volume><style face="normal" font="default" size="100%">14</style></volume><pages><style face="normal" font="default" size="100%">R1-R20</style></pages><isbn><style face="normal" font="default" size="100%">0953-8984</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;One third of a monolayer of Sn adsorbed on Ge(111) undergoes a broad phase transition upon cooling from a (root3 x root3)R30degrees normal phase at room temperature to a (3 x 3) phase at low temperatures. Since band-structure calculations for the ideal (root3 x root3)R30degrees phase show no Fermi-surface nesting, the underlying mechanism for this transition has been a subject of much debate. Evidently, defects formed by Ge substitution for Sn in the adlayer, at a concentration of just a few percent, play a key role in this complex phase transition. Surface areas near these defects are pinned to form (3 x 3) patches above the transition temperature. Angle-resolved photoemission is employed to examine the temperature-dependent band structure, and the results show an extended gap forming in k-space as a result of band splitting at low temperatures. On account of the fact that the room temperature phase is actually a mixture of (root3 x root3)R30degrees areas and defect-pinned (3 x 3) areas, the band structure for the pure (root3 x root3)R30degrees phase is extracted by a difference-spectrum method. The results are in excellent agreement with band calculations. The mechanism for the (3 x 3) transition is discussed in terms of a response function and a tight-binding cluster calculation. A narrow bandwidth and a small group velocity near the Fermi surface render the system highly sensitive to surface perturbations, and formation of the (3 x 3) phase is shown to involve a Peierls-like lattice distortion mediated by defect doping. Included in the discussion, where appropriate, are dynamic effects and many-body effects that have been previously proposed as possible mechanisms for the phase transition.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Review</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000173811800005</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 520YRTimes Cited: 12Cited Reference Count: 31Cited References:      Perez R, 2001, PHYS REV LETT, V86, P4891, DOI 10.1103/PhysRevLett.86.4891     Rad MG, 2001, SURF SCI, V477, P227     Petaccia L, 2001, PHYS REV B, V63, part. no., DOI 10.1103/PhysRevB.63.115406     ASENSIO MC, 2001, UNPUB     ASENSIO MC, 2001, B AM PHYS SOC, V46, P849     OKASINSKI JS, 2001, UNPUB     OKASINSKI JS, 2001, B AM PHYS SOC, V46, P374     Kidd TE, 2000, PHYS REV LETT, V85, P3684, DOI 10.1103/PhysRevLett.85.3684     Perez R, 2000, APPL SURF SCI, V166, P45, DOI 10.1016/S0169-4332(00)00418-9     Gonzalez J, 2000, PHYS REV B, V62, P6928, DOI 10.1103/PhysRevB.62.6928     Avila J, 2000, APPL SURF SCI, V162, P48, DOI 10.1016/S0169-4332(00)00169-0     Uhrberg RIG, 2000, PHYS REV LETT, V85, P1036, DOI 10.1103/PhysRevLett.85.1036     Kidd TE, 2000, PHYS REV LETT, V84, P3023, DOI 10.1103/PhysRevLett.84.3023     Melechko AV, 2000, PHYS REV B, V61, P2235, DOI 10.1103/PhysRevB.61.2235     Ortega J, 2000, J PHYS-CONDENS MAT, V12, pL21, DOI 10.1088/0953-8984/12/1/104     Kidd TE, 1999, PHYS REV LETT, V83, P2789, DOI 10.1103/PhysRevLett.83.2789     Weitering HH, 1999, SCIENCE, V285, P2107, DOI 10.1126/science.285.5436.2107     Bunk O, 1999, PHYS REV LETT, V83, P2226, DOI 10.1103/PhysRevLett.83.2226     Melechko AV, 1999, PHYS REV LETT, V83, P999, DOI 10.1103/PhysRevLett.83.999     Zhang JD, 1999, PHYS REV B, V60, P2860, DOI 10.1103/PhysRevB.60.2860     Flores F, 1999, SURF REV LETT, V6, P411, DOI 10.1142/S0218625X99000421     Santoro G, 1999, PHYS REV B, V59, P1891, DOI 10.1103/PhysRevB.59.1891     Avila J, 1999, PHYS REV LETT, V82, P442, DOI 10.1103/PhysRevLett.82.442     *US DEP EN OFF SCI, 1999, COMPL SYST SCI 21 CE     Uhrberg RIG, 1998, PHYS REV LETT, V81, P2108, DOI 10.1103/PhysRevLett.81.2108     Le Lay G, 1998, APPL SURF SCI, V123, P440, DOI 10.1016/S0169-4332(97)00470-4     Goldoni A, 1997, PHYS REV LETT, V79, P3266, DOI 10.1103/PhysRevLett.79.3266     Carpinelli JM, 1997, PHYS REV LETT, V79, P2859, DOI 10.1103/PhysRevLett.79.2859     Carpinelli JM, 1996, NATURE, V381, P398, DOI 10.1038/381398a0     GORKOV L, 1989, CHARGE DENSITY WAVES     AVILA J, UNPUBChiang, TC Chou, MY Kidd, T Miller, TIOP PUBLISHING LTDBRISTOL&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Univ Illinois, Dept Phys, Urbana, IL 61801 USA. Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Chiang, TC (reprint author), Univ Illinois, Dept Phys, 1110 W Green St, Urbana, IL 61801 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Paggel, J. J.</style></author><author><style face="normal" font="default" size="100%">Wei, C. M.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Luh, D. A.</style></author><author><style face="normal" font="default" size="100%">Miller, T.</style></author><author><style face="normal" font="default" size="100%">Chiang, T. C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Atomic-layer-resolved quantum oscillations in the work function: Theory and experiment for Ag/Fe(100)</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">AG</style></keyword><keyword><style  face="normal" font="default" size="100%">BAND-STRUCTURE</style></keyword><keyword><style  face="normal" font="default" size="100%">CRYSTALLINE</style></keyword><keyword><style  face="normal" font="default" size="100%">THIN METAL-FILMS</style></keyword><keyword><style  face="normal" font="default" size="100%">WELLS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2002</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Dec</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000180279400030</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">23</style></number><volume><style face="normal" font="default" size="100%">66</style></volume><pages><style face="normal" font="default" size="100%">4</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The work function of atomically uniform Ag films grown on Fe(100) is measured as a function of film thickness. It shows layer-resolved variations as a result of quantum confinement of the valence electrons. A first-principles calculation reproduces the observed variations except for very thin films (one and two monolayers), and the differences can be attributed, in part, to strain effects caused by the lattice mismatch between Ag and Fe. These results illustrate the close interaction between interface effects and surface properties.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000180279400030</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 633JLTimes Cited: 46Cited Reference Count: 20Cited References:      Tang HR, 2002, CHEM PHYS LETT, V355, P410, DOI 10.1016/S0009-2614(02)00252-X     Paggel JJ, 2000, PHYS REV B, V61, P1804, DOI 10.1103/PhysRevB.61.1804     Chiang TC, 2000, SURF SCI REP, V39, P181, DOI 10.1016/S0167-5729(00)00006-6     Paggel JJ, 1999, PHYS REV LETT, V83, P1415, DOI 10.1103/PhysRevLett.83.1415     Kiejna A, 1999, SURF SCI, V432, P54, DOI 10.1016/S0039-6028(99)00510-5     Paggel JJ, 1999, SCIENCE, V283, P1709, DOI 10.1126/science.283.5408.1709     Paggel JJ, 1998, PHYS REV LETT, V81, P5632, DOI 10.1103/PhysRevLett.81.5632     Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169     KRESSE G, 1994, J PHYS-CONDENS MAT, V6, P8245, DOI 10.1088/0953-8984/6/40/015     YOFFE AD, 1993, ADV PHYS, V42, P173, DOI 10.1080/00018739300101484     SAALFRANK P, 1992, SURF SCI, V274, P449, DOI 10.1016/0039-6028(92)90850-6     PERDEW JP, 1991, ELECT STRUCTURE SOLI     BATRA IP, 1986, PHYS REV B, V34, P8246, DOI 10.1103/PhysRevB.34.8246     CIRACI S, 1986, PHYS REV B, V33, P4294, DOI 10.1103/PhysRevB.33.4294     FEIBELMAN PJ, 1984, PHYS REV B, V29, P6463, DOI 10.1103/PhysRevB.29.6463     FEIBELMAN PJ, 1983, PHYS REV B, V27, P1991, DOI 10.1103/PhysRevB.27.1991     SCHULTE FK, 1976, SURF SCI, V55, P427, DOI 10.1016/0039-6028(76)90250-8     JAKLEVIC RC, 1975, PHYS REV B, V12, P4146, DOI 10.1103/PhysRevB.12.4146     JAKLEVIC RC, 1971, PHYS REV LETT, V26, P88, DOI 10.1103/PhysRevLett.26.88     Smoluchowski R, 1941, PHYS REV, V60, P661, DOI 10.1103/PhysRev.60.661Paggel, JJ Wei, CM Chou, MY Luh, DA Miller, T Chiang, TCAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Free Univ Berlin, Inst Expt Phys, D-14195 Berlin, Germany. Acad Sinica, Inst Phys, Taipei 11529, Taiwan. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Stanford Linear Accelerator Ctr, Menlo Pk, CA 94025 USA. Univ Illinois, Dept Phys, Urbana, IL 61801 USA. Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA.Paggel, JJ (reprint author), Free Univ Berlin, Inst Expt Phys, D-14195 Berlin, Germany</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wei, C. M.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Theory of quantum size effects in thin Pb(111) films</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ENERGIES</style></keyword><keyword><style  face="normal" font="default" size="100%">GROWTH</style></keyword><keyword><style  face="normal" font="default" size="100%">HEIGHT</style></keyword><keyword><style  face="normal" font="default" size="100%">ISLANDS</style></keyword><keyword><style  face="normal" font="default" size="100%">METAL-FILMS</style></keyword><keyword><style  face="normal" font="default" size="100%">PB</style></keyword><keyword><style  face="normal" font="default" size="100%">PB/SI(111)-(7X7)</style></keyword><keyword><style  face="normal" font="default" size="100%">UNIFORM</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2002</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Dec</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000180279400035</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">23</style></number><volume><style face="normal" font="default" size="100%">66</style></volume><pages><style face="normal" font="default" size="100%">4</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We have carried out first-principles calculations of Pb (111) films up to 25 monolayers to study the oscillatory quantum size effects exhibited in the surface energy and work function. These oscillations are correlated with the thickness dependence of the energies of confined electrons, which can be properly modeled by an energy-dependent phase shift of the electronic wave function upon reflection at the interface. It is found that a quantitative description of these quantum size effects requires a full consideration of the crystal band structure.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000180279400035</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 633JLTimes Cited: 162Cited Reference Count: 30Cited References:      Otero R, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.115401     Altfeder IB, 2002, PHYS REV LETT, V88, DOI 10.1103/PhysRevLett.88.206801     Feibelman PJ, 2002, PHYS REV B, V65, DOI 10.1103/PhysRevB.65.129902     Hupalo M, 2002, PHYS REV B, V65, DOI 10.1103/PhysRevB.65.205406     Hupalo M, 2001, SURF SCI, V493, P526, DOI 10.1016/S0039-6028(01)01262-6     Materzanini G, 2001, PHYS REV B, V63, DOI 10.1103/PhysRevB.63.235405     Su WB, 2001, PHYS REV LETT, V86, P5116, DOI 10.1103/PhysRevLett.86.5116     Yeh V, 2000, PHYS REV LETT, V85, P5158, DOI 10.1103/PhysRevLett.85.5158     Budde K, 2000, PHYS REV B, V61, P10602     Chiang TC, 2000, SURF SCI REP, V39, P181, DOI 10.1016/S0167-5729(00)00006-6     Kiejna A, 1999, SURF SCI, V432, P54, DOI 10.1016/S0039-6028(99)00510-5     Gavioli L, 1999, PHYS REV LETT, V82, P129, DOI 10.1103/PhysRevLett.82.129     Zhang ZY, 1998, PHYS REV LETT, V80, P5381, DOI 10.1103/PhysRevLett.80.5381     Altfeder IB, 1998, PHYS REV LETT, V80, P4895, DOI 10.1103/PhysRevLett.80.4895     Boettger JC, 1998, J PHYS-CONDENS MAT, V10, P893, DOI 10.1088/0953-8984/10/4/017     Wojciechowski KF, 1998, SURF SCI, V397, P53, DOI 10.1016/S0039-6028(97)00715-2     Altfeder IB, 1997, PHYS REV LETT, V78, P2815, DOI 10.1103/PhysRevLett.78.2815     Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169     Smith AR, 1996, SCIENCE, V273, P226, DOI 10.1126/science.273.5272.226     SAALFRANK P, 1992, SURF SCI, V274, P449, DOI 10.1016/0039-6028(92)90850-6     WEITERING HH, 1992, PHYS REV B, V45, P5991, DOI 10.1103/PhysRevB.45.5991     PERDEW JP, 1991, ELECT STRUCTURE SOLI     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     BATRA IP, 1986, PHYS REV B, V34, P8246, DOI 10.1103/PhysRevB.34.8246     CIRACI S, 1986, PHYS REV B, V33, P4294, DOI 10.1103/PhysRevB.33.4294     FEIBELMAN PJ, 1984, PHYS REV B, V29, P6463, DOI 10.1103/PhysRevB.29.6463     FEIBELMAN PJ, 1983, PHYS REV B, V27, P1991, DOI 10.1103/PhysRevB.27.1991     SCHULTE FK, 1977, PHYS STATUS SOLIDI B, V79, P149     SCHULTE FK, 1976, SURF SCI, V55, P427, DOI 10.1016/0039-6028(76)90250-8     MANS A, UNPUBWei, CM Chou, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Acad Sinica, Inst Phys, Taipei 11529, Taiwan. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Wei, CM (reprint author), Acad Sinica, Inst Phys, Taipei 11529, Taiwan</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Cancio, A. C.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Hood, R. Q.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Comparative study of density-functional theories of the exchange-correlation hole and energy in silicon</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ELECTRON-GAS</style></keyword><keyword><style  face="normal" font="default" size="100%">EXCHANGE</style></keyword><keyword><style  face="normal" font="default" size="100%">FORMALISM</style></keyword><keyword><style  face="normal" font="default" size="100%">GENERALIZED GRADIENT APPROXIMATION</style></keyword><keyword><style  face="normal" font="default" size="100%">GROUND-STATE</style></keyword><keyword><style  face="normal" font="default" size="100%">KOHN-SHAM</style></keyword><keyword><style  face="normal" font="default" size="100%">NONLOCAL APPROXIMATION</style></keyword><keyword><style  face="normal" font="default" size="100%">QUANTUM MONTE-CARLO</style></keyword><keyword><style  face="normal" font="default" size="100%">SEMICONDUCTORS</style></keyword><keyword><style  face="normal" font="default" size="100%">SURFACE</style></keyword><keyword><style  face="normal" font="default" size="100%">SYSTEMS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2001</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Sep</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000171136700050</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">11</style></number><volume><style face="normal" font="default" size="100%">64</style></volume><pages><style face="normal" font="default" size="100%">15</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the variational Monte Carlo method and predicted by various density-functional models. Nonlocal density-averaging methods prove to be successful in correcting severe errors in the local-density approximation (LDA) at low densities where the density changes dramatically over the correlation length of the LDA hole. but fail to provide systematic improvements at higher densities where the effects of density inhomogeneity are more subtle. Exchange and correlation considered separately show a sensitivity to the nonlocal semiconductor-crystal environment, particularly within the Si bond. which is not predicted by the nonlocal approaches based on density averaging. The exchange hole is well described by a bonding-orbital picture, while the correlation hole has a significant component due to the polarization of the nearby bonds, which partially screens out the anisotropy in the exchange hole.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000171136700050</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 474ZGTimes Cited: 6Cited Reference Count: 55Cited References:      Cancio AC, 2000, PHYS REV A, V62     Kurth S, 1999, PHYS REV B, V59, P10461, DOI 10.1103/PhysRevB.59.10461     Stadele M, 1999, PHYS REV B, V59, P10031, DOI 10.1103/PhysRevB.59.10031     Burke K, 1998, J CHEM PHYS, V109, P8161, DOI 10.1063/1.477479     Burke K, 1998, J CHEM PHYS, V109, P3760, DOI 10.1063/1.476976     Hood RQ, 1998, PHYS REV B, V57, P8972, DOI 10.1103/PhysRevB.57.8972     Mazin II, 1998, PHYS REV B, V57, P6879, DOI 10.1103/PhysRevB.57.6879     Marzari N, 1997, PHYS REV B, V56, P12847, DOI 10.1103/PhysRevB.56.12847     Stadele M, 1997, PHYS REV LETT, V79, P2089, DOI 10.1103/PhysRevLett.79.2089     Hood RQ, 1997, PHYS REV LETT, V78, P3350, DOI 10.1103/PhysRevLett.78.3350     Bylander DM, 1997, PHYS REV B, V55, P9432, DOI 10.1103/PhysRevB.55.9432     Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.78.1396     Williamson AJ, 1997, PHYS REV B, V55, pR4851     Perdew JP, 1996, PHYS REV B, V54, P16533, DOI 10.1103/PhysRevB.54.16533     Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865     Charlesworth JPA, 1996, PHYS REV B, V53, P12666, DOI 10.1103/PhysRevB.53.12666     ALONSO JA, 1996, RECENT DEV APPL MODE     ERNZERHOF M, 1996, DENSITY FUNCTIONAL T     ERNZERHOF M, 1996, RECENT DEV APPL MODE     LEVY M, 1996, RECENT DEV APPL MODE     SAVIN A, 1996, RECENT DEV APPL MODE     BYLANDER DM, 1995, PHYS REV LETT, V74, P3660, DOI 10.1103/PhysRevLett.74.3660     ORTIZ G, 1994, PHYS REV B, V50, P1391, DOI 10.1103/PhysRevB.50.1391     HAMMOND BL, 1994, MONTE CARLO METHODS     SINGH DJ, 1993, PHYS REV B, V48, P14099, DOI 10.1103/PhysRevB.48.14099     BECKE AD, 1993, J CHEM PHYS, V98, P5648, DOI 10.1063/1.464913     BECKE AD, 1993, J CHEM PHYS, V98, P1372, DOI 10.1063/1.464304     LI Y, 1993, PHYS REV A, V47, P165, DOI 10.1103/PhysRevA.47.165     PERDEW JP, 1992, PHYS REV B, V46, P12947, DOI 10.1103/PhysRevB.46.12947     KRIEGER JB, 1992, PHYS REV A, V46, P5453, DOI 10.1103/PhysRevA.46.5453     LI Y, 1991, PHYS REV B, V44, P10437, DOI 10.1103/PhysRevB.44.10437     FULDE P, 1991, ELECT CORRELATIONS M     PERDEW JP, 1991, ELECT STRUCTURE SOLI     JONES RO, 1989, REV MOD PHYS, V61, P689, DOI 10.1103/RevModPhys.61.689     BECKE AD, 1988, PHYS REV A, V38, P3098, DOI 10.1103/PhysRevA.38.3098     LEE CT, 1988, PHYS REV B, V37, P785, DOI 10.1103/PhysRevB.37.785     SAVIN A, 1988, INT J QUANTUM CHEM S, V22, P59     ZAK J, 1985, PHYS REV LETT, V54, P1075, DOI 10.1103/PhysRevLett.54.1075     HYBERTSEN MS, 1984, SOLID STATE COMMUN, V51, P451, DOI 10.1016/0038-1098(84)91011-1     LANGRETH DC, 1983, PHYS REV B, V28, P1809, DOI 10.1103/PhysRevB.28.1809     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048     HARRISON WA, 1980, ELECT STRUCTURE PROP     LANGRETH DC, 1980, PHYS REV B, V21, P5469, DOI 10.1103/PhysRevB.21.5469     GUNNARSSON O, 1979, PHYS REV B, V20, P3136, DOI 10.1103/PhysRevB.20.3136     ALONSO JA, 1978, PHYS REV B, V17, P3735, DOI 10.1103/PhysRevB.17.3735     ALONSO JA, 1977, SOLID STATE COMMUN, V24, P135, DOI 10.1016/0038-1098(77)90591-9     CEPERLEY D, 1977, PHYS REV B, V16, P3081, DOI 10.1103/PhysRevB.16.3081     GUNNARSSON O, 1976, PHYS REV B, V13, P4274, DOI 10.1103/PhysRevB.13.4274     TALMAN JD, 1976, PHYS REV A, V14, P36, DOI 10.1103/PhysRevA.14.36     LANGRETH DC, 1975, SOLID STATE COMMUN, V17, P1425, DOI 10.1016/0038-1098(75)90618-3     HARRIS J, 1974, J PHYS F MET PHYS, V4, P1170, DOI 10.1088/0305-4608/4/8/013     KOHN W, 1965, PHYS REV, V140, P1133     DESCLOIZEAUX J, 1963, PHYS REV, V129, P554     CANCIO AC, UNPUB     PUZDER A, UNPUBCancio, AC Chou, MY Hood, RQAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.Cancio, AC (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Luh, D. A.</style></author><author><style face="normal" font="default" size="100%">Miller, T.</style></author><author><style face="normal" font="default" size="100%">Paggel, J. J.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Chiang, T. C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Quantum electronic stability of atomically uniform films</style></title><secondary-title><style face="normal" font="default" size="100%">Science</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Science</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">GOLD NANOWIRES</style></keyword><keyword><style  face="normal" font="default" size="100%">METALS</style></keyword><keyword><style  face="normal" font="default" size="100%">PHOTOEMISSION</style></keyword><keyword><style  face="normal" font="default" size="100%">SHELL STRUCTURE</style></keyword><keyword><style  face="normal" font="default" size="100%">WELLS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2001</style></year><pub-dates><date><style  face="normal" font="default" size="100%">May</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000168609200049</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">5519</style></number><volume><style face="normal" font="default" size="100%">292</style></volume><pages><style face="normal" font="default" size="100%">1131-1133</style></pages><isbn><style face="normal" font="default" size="100%">0036-8075</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We have studied the structural stability of thin silver films with thicknesses of N = 1 to 15 monolayers, deposited on an Fe(100) substrate. Photoemission spectroscopy results show that films of N = 1, 2, and 5 monolayer thicknesses are structurally stable for temperatures above 800 kelvin, whereas films of other thicknesses are unstable and bifurcate into a film with N +/- 1 monolayer thicknesses at temperatures around 400 kelvin, The results are in agreement with theoretical predictions that consider the electronic energy of the quantum well associated with a particular film thickness as a significant contribution-to the film stability.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000168609200049</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 431AFTimes Cited: 111Cited Reference Count: 14Cited References:      Kondo Y, 2000, SCIENCE, V289, P606, DOI 10.1126/science.289.5479.606     Tosatti E, 2000, SCIENCE, V289, P561, DOI 10.1126/science.289.5479.561     Paggel JJ, 2000, PHYS REV B, V61, P1804, DOI 10.1103/PhysRevB.61.1804     Chiang TC, 2000, SURF SCI REP, V39, P181, DOI 10.1016/S0167-5729(00)00006-6     Yanson AI, 1999, NATURE, V400, P144     Paggel JJ, 1999, SCIENCE, V283, P1709, DOI 10.1126/science.283.5408.1709     ROCO MC, 1999, NANOTECHNOLOGY RES D     Paggel JJ, 1998, PHYS REV LETT, V81, P5632, DOI 10.1103/PhysRevLett.81.5632     Zhang ZY, 1998, PHYS REV LETT, V80, P5381, DOI 10.1103/PhysRevLett.80.5381     EVANS DA, 1997, SURF SCI, V376, P1     Smith AR, 1996, SCIENCE, V273, P226, DOI 10.1126/science.273.5272.226     KNIGHT WD, 1984, PHYS REV LETT, V52, P2141, DOI 10.1103/PhysRevLett.52.2141     KUMIKOV VK, 1983, J APPL PHYS, V54, P1346, DOI 10.1063/1.332209     SMITH NV, 1974, PHYS REV B, V9, P1341, DOI 10.1103/PhysRevB.9.1341Luh, DA Miller, T Paggel, JJ Chou, MY Chiang, TCAMER ASSOC ADVANCEMENT SCIENCEWASHINGTON&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Univ Illinois, Dept Phys, Urbana, IL 61801 USA. Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA. Free Univ Berlin, Inst Expt Phys, D-14195 Berlin, Germany. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Chiang, TC (reprint author), Univ Illinois, Dept Phys, 1110 W Green St, Urbana, IL 61801 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Puzder, A.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Hood, R. Q.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Exchange and correlation in the Si atom: A quantum Monte Carlo study</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review A</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. A</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ASYMPTOTIC-BEHAVIOR</style></keyword><keyword><style  face="normal" font="default" size="100%">CORRELATION-ENERGY</style></keyword><keyword><style  face="normal" font="default" size="100%">ENSEMBLES</style></keyword><keyword><style  face="normal" font="default" size="100%">GENERALIZED GRADIENT APPROXIMATION</style></keyword><keyword><style  face="normal" font="default" size="100%">GROUND-STATE</style></keyword><keyword><style  face="normal" font="default" size="100%">INHOMOGENEOUS ELECTRON-GAS</style></keyword><keyword><style  face="normal" font="default" size="100%">KINETIC-ENERGY</style></keyword><keyword><style  face="normal" font="default" size="100%">SYSTEMS</style></keyword><keyword><style  face="normal" font="default" size="100%">WAVE-FUNCTIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">WEIGHTED-DENSITY-APPROXIMATION</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2001</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Aug</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000170297300038</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">2</style></number><volume><style face="normal" font="default" size="100%">64</style></volume><pages><style face="normal" font="default" size="100%">16</style></pages><isbn><style face="normal" font="default" size="100%">1050-2947</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We have studied the pair-correlation function, the exchange-correlation hole, and the exchange-correlation energy density of the valence electrons in the Si atom using the Coulomb-coupling constant integration technique with the variational quantum Monte Carlo method. These quantities are compared to those derived from various approximate models within the Kohn-Sham density functional theory. We find that the charge density prefactor in the expression for the exchange-correlation hole dominates the errors found in the local spin density approximation (LSDA), that the generalized gradient approximation improves energy calculations by improving the LSDA at long ranges, and that the weighted spin density approximation, which uses the correct charge density prefactor, gives the lowest root mean square error for the exchange-correlation energy density.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000170297300038</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 460FJTimes Cited: 7Cited Reference Count: 58Cited References:      Schmidt K, 2000, PHYS REV B, V62, P2227, DOI 10.1103/PhysRevB.62.2227     Marzari N, 2000, J PHYS CHEM SOLIDS, V61, P321, DOI 10.1016/S0022-3697(99)00301-7     Huang CJ, 1998, J CHEM PHYS, V108, P8838, DOI 10.1063/1.476330     Hood RQ, 1998, PHYS REV B, V57, P8972, DOI 10.1103/PhysRevB.57.8972     Hood RQ, 1997, PHYS REV LETT, V78, P3350, DOI 10.1103/PhysRevLett.78.3350     Singh DJ, 1997, FERROELECTRICS, V194, P299, DOI 10.1080/00150199708016101     Perdew JP, 1996, PHYS REV B, V54, P16533, DOI 10.1103/PhysRevB.54.16533     Sadd M, 1996, PHYS REV B, V54, P13643, DOI 10.1103/PhysRevB.54.13643     Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865     Ernzerhof M, 1996, J CHEM PHYS, V105, P2798, DOI 10.1063/1.472142     FILIPPI C, 1996, RECENT DEV APPL MODE     SAVIN A, 1996, RECENT DEV APPL MODE     RAJAGOPAL AK, 1995, PHYS REV A, V51, P1770, DOI 10.1103/PhysRevA.51.1770     UMRIGAR CJ, 1994, PHYS REV A, V50, P3827, DOI 10.1103/PhysRevA.50.3827     GRITSENKO OV, 1993, PHYS REV A, V48, P4197, DOI 10.1103/PhysRevA.48.4197     SINGH DJ, 1993, PHYS REV B, V48, P14099, DOI 10.1103/PhysRevB.48.14099     ENGEL E, 1993, PHYS REV B, V47, P13164, DOI 10.1103/PhysRevB.47.13164     GORLING A, 1993, PHYS REV B, V47, P13105, DOI 10.1103/PhysRevB.47.13105     GLOSSMAN MD, 1993, PHYS REV A, V47, P1804, DOI 10.1103/PhysRevA.47.1804     UMRIGAR CJ, 1993, HIGH PERFORMANCE COM     PERDEW JP, 1992, PHYS REV B, V46, P12947, DOI 10.1103/PhysRevB.46.12947     MITAS L, 1991, J CHEM PHYS, V95, P3467     PERDEW JP, 1991, ELECT STRUCTURE SOLI, P11     SCHMIDT KE, 1990, J CHEM PHYS, V93, P4172, DOI 10.1063/1.458750     BECKE AD, 1988, PHYS REV A, V38, P3098, DOI 10.1103/PhysRevA.38.3098     UMRIGAR CJ, 1988, PHYS REV LETT, V60, P1719, DOI 10.1103/PhysRevLett.60.1719     GROSS EKU, 1988, PHYS REV A, V37, P2805, DOI 10.1103/PhysRevA.37.2805     PERDEW JP, 1986, PHYS REV B, V33, P8800, DOI 10.1103/PhysRevB.33.8800     SAHNI V, 1986, PHYS REV B, V33, P3869, DOI 10.1103/PhysRevB.33.3869     CHASE MW, 1985, J PHYS CHEM REF D S1, V14, P535     LIEB EH, 1985, DENSITY FUNCTIONAL M, P31     HARRIS J, 1984, PHYS REV A, V29, P1648, DOI 10.1103/PhysRevA.29.1648     ENGLISCH H, 1983, PHYSICA A, V121, P253, DOI 10.1016/0378-4371(83)90254-6     LANGRETH DC, 1983, PHYS REV B, V28, P1809, DOI 10.1103/PhysRevB.28.1809     LIEB EH, 1983, INT J QUANTUM CHEM, V24, P243, DOI 10.1002/qua.560240302     LEVY M, 1982, PHYS REV A, V26, P1200, DOI 10.1103/PhysRevA.26.1200     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     GUNNARSSON O, 1980, PHYS SCRIPTA, V21, P394, DOI 10.1088/0031-8949/21/3-4/027     KERKER GP, 1980, J PHYS C SOLID STATE, V13, pL189, DOI 10.1088/0022-3719/13/9/004     VALONE SM, 1980, J CHEM PHYS, V73, P4653, DOI 10.1063/1.440656     GUNNARSSON O, 1979, PHYS REV B, V20, P3136, DOI 10.1103/PhysRevB.20.3136     LEVY M, 1979, P NATL ACAD SCI USA, V76, P6062, DOI 10.1073/pnas.76.12.6062     ALONSO JA, 1978, PHYS REV B, V17, P3735, DOI 10.1103/PhysRevB.17.3735     LANGRETH DC, 1977, PHYS REV B, V15, P2884, DOI 10.1103/PhysRevB.15.2884     GUNNARSSON O, 1976, PHYS REV B, V13, P4274, DOI 10.1103/PhysRevB.13.4274     HARRIS J, 1974, J PHYS F MET PHYS, V4, P1170, DOI 10.1088/0305-4608/4/8/013     RAJAGOPA.AK, 1973, PHYS REV B, V7, P1912, DOI 10.1103/PhysRevB.7.1912     PANT MM, 1972, SOLID STATE COMMUN, V10, P1157, DOI 10.1016/0038-1098(72)90934-9     VONBARTH U, 1972, J PHYS C SOLID STATE, V5, P1629     STODDART JC, 1971, ANN PHYS-NEW YORK, V64, P174, DOI 10.1016/0003-4916(71)90283-1     BOYS SF, 1969, PROC R SOC LON SER-A, V310, P63, DOI 10.1098/rspa.1969.0062     HERMAN F, 1969, PHYS REV LETT, V22, P807, DOI 10.1103/PhysRevLett.22.807     MA SK, 1968, PHYS REV, V165, P18, DOI 10.1103/PhysRev.165.18     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     KATO T, 1957, COMMUN PUR APPL MATH, V10, P151, DOI 10.1002/cpa.3160100201     NEKOVEE M, UNPUB     PUZDER A, UNPUBPuzder, A Chou, MY Hood, RQAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.Puzder, A (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Holt, M.</style></author><author><style face="normal" font="default" size="100%">Zschack, P.</style></author><author><style face="normal" font="default" size="100%">Hong, H.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Chiang, T. C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">X-ray studies of phonon softening in TiSe2</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">DISPERSIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">EXAMPLE</style></keyword><keyword><style  face="normal" font="default" size="100%">Silicon</style></keyword><keyword><style  face="normal" font="default" size="100%">TRANSMISSION SCATTERING</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2001</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Apr</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000168338300026</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">17</style></number><volume><style face="normal" font="default" size="100%">86</style></volume><pages><style face="normal" font="default" size="100%">3799-3802</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The charge-density-wave transition in TiSe2, which results in a commensurate (2 X 2 X 2) superlattice at temperatures below similar to 200 K, presumably involves softening of a zone-boundary phonon mode. For the first time, this phonon-softening behavior has been examined over a wide temperature range by synchroton x-ray thermal diffuse scattering.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000168338300026</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 426FCTimes Cited: 37Cited Reference Count: 20Cited References:      Pillo T, 2000, PHYS REV B, V61, P16213, DOI 10.1103/PhysRevB.61.16213     Chou MY, 2000, PHYS REV LETT, V84, P3733, DOI 10.1103/PhysRevLett.84.3733     Holt M, 2000, PHYS REV LETT, V84, P3734, DOI 10.1103/PhysRevLett.84.3734     MINOR W, 1989, PHYS REV B, V39, P1360, DOI 10.1103/PhysRevB.39.1360     WANG YR, 1989, PHYS REV B, V39, P1357, DOI 10.1103/PhysRevB.39.1357     GORKOV L, 1989, CHARGE DENSITY WAVES     MOTIZUKI K, 1986, STRUCTURAL PHASE TRA     ENZ CP, 1979, DYNAMIC CRITICAL PHE     JASWAL SS, 1979, PHYS REV B, V20, P5297, DOI 10.1103/PhysRevB.20.5297     MONCTON DE, 1978, P INT C LATT DYN, P561     WAKABAYASHI N, 1978, SOLID STATE COMMUN, V28, P923, DOI 10.1016/0038-1098(78)90112-6     WILSON JA, 1978, PHYS STATUS SOLIDI B, V86, P11, DOI 10.1002/pssb.2220860102     HUGHES HP, 1977, J PHYS C SOLID STATE, V10, pL319, DOI 10.1088/0022-3719/10/11/009     WHITE RM, 1977, NUOVO CIMENTO B, V38, P280, DOI 10.1007/BF02723497     DISALVO FJ, 1976, PHYS REV B, V14, P4321, DOI 10.1103/PhysRevB.14.4321     STIRLING WG, 1976, SOLID STATE COMMUN, V18, P931, DOI 10.1016/0038-1098(76)90240-4     WOO KC, 1976, PHYS REV B, V14, P3242, DOI 10.1103/PhysRevB.14.3242     BHATT RN, 1975, PHYS REV B, V12, P2042, DOI 10.1103/PhysRevB.12.2042     WILSON JA, 1969, ADV PHYS, V18, P193, DOI 10.1080/00018736900101307     KOHN W, 1967, PHYS REV LETT, V19, P439, DOI 10.1103/PhysRevLett.19.439Holt, M Zschack, P Hong, H Chou, MY Chiang, TCAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Univ Illinois, Dept Phys, Urbana, IL 61801 USA. Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Holt, M (reprint author), Univ Illinois, Dept Phys, 1110 W Green St, Urbana, IL 61801 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Kidd, T. E.</style></author><author><style face="normal" font="default" size="100%">Miller, T.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Chiang, T. C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Sn/Ge(111) surface charge-density-wave phase transition</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">2000</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Oct</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000089996600035</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">17</style></number><volume><style face="normal" font="default" size="100%">85</style></volume><pages><style face="normal" font="default" size="100%">3684-3687</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Angle-resolved photoemission has been utilized to study the surface electronic structure of 1/3 monolayer of Sn on Ge(lll) in both the room-temperature (root3 x root3)R30 degrees phase and the low-temperature (3 x 3) charge-density-wave phase. The results reveal a gap opening around the (3 x 3) Brillouin zone boundary, suggesting a Peierls-like transition despite the well-documented lack of Fermi nesting, a highly sensitive electronic response to doping by intrinsic surface defects is the cause for this unusual behavior, and a detailed calculation illustrates the origin of the (3 x 3) symmetry.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000089996600035</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 366GNTimes Cited: 32Cited Reference Count: 14Cited References:      Melechko AV, 2000, PHYS REV B, V61, P2235, DOI 10.1103/PhysRevB.61.2235     Ortega J, 2000, J PHYS-CONDENS MAT, V12, pL21, DOI 10.1088/0953-8984/12/1/104     Kidd TE, 1999, PHYS REV LETT, V83, P2789, DOI 10.1103/PhysRevLett.83.2789     Weitering HH, 1999, SCIENCE, V285, P2107, DOI 10.1126/science.285.5436.2107     Bunk O, 1999, PHYS REV LETT, V83, P2226, DOI 10.1103/PhysRevLett.83.2226     Melechko AV, 1999, PHYS REV LETT, V83, P999, DOI 10.1103/PhysRevLett.83.999     Santoro G, 1999, PHYS REV B, V59, P1891, DOI 10.1103/PhysRevB.59.1891     Avila J, 1999, PHYS REV LETT, V82, P442, DOI 10.1103/PhysRevLett.82.442     *US DEP EN OFF SCI, 1999, COMPL SYST SCI 21 CE     Uhrberg RIG, 1998, PHYS REV LETT, V81, P2108, DOI 10.1103/PhysRevLett.81.2108     Le Lay G, 1998, APPL SURF SCI, V123, P440, DOI 10.1016/S0169-4332(97)00470-4     Goldoni A, 1997, PHYS REV LETT, V79, P3266, DOI 10.1103/PhysRevLett.79.3266     Carpinelli JM, 1997, PHYS REV LETT, V79, P2859, DOI 10.1103/PhysRevLett.79.2859     Carpinelli JM, 1996, NATURE, V381, P398, DOI 10.1038/381398a0Kidd, TE Miller, T Chou, MY Chiang, TCAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Univ Illinois, Dept Phys, Urbana, IL 61801 USA. Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Kidd, TE (reprint author), Univ Illinois, Dept Phys, 1100 w Green St, Urbana, IL 61801 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Choi, M.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Comment on &quot;Determination of phonon dispersions from x-ray transmission scattering: The example of silicon&quot;</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">2000</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Apr</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000086504500060</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">16</style></number><volume><style face="normal" font="default" size="100%">84</style></volume><pages><style face="normal" font="default" size="100%">3733-3733</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000086504500060</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 304VHTimes Cited: 6Cited Reference Count: 5Cited References:      Holt M, 1999, PHYS REV LETT, V83, P3317, DOI 10.1103/PhysRevLett.83.3317     WEI SQ, 1994, PHYS REV B, V50, P2221, DOI 10.1103/PhysRevB.50.2221     WEI SQ, 1992, PHYS REV LETT, V69, P2799, DOI 10.1103/PhysRevLett.69.2799     COCHRAN W, 1963, REP PROG PHYS, V26, P1, DOI 10.1088/0034-4885/26/1/301     BORN M, 1942, REP PROG PHYS, V9, P294, DOI 10.1088/0034-4885/9/1/319Chou, MY Choi, MAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Chou, MY (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Hong, S.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Role of hydrogen in SiH2 adsorption on Si(100)</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">DISILANE</style></keyword><keyword><style  face="normal" font="default" size="100%">DISSOCIATION</style></keyword><keyword><style  face="normal" font="default" size="100%">RECONSTRUCTIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">SCANNING-TUNNELING-MICROSCOPY</style></keyword><keyword><style  face="normal" font="default" size="100%">SI(001)</style></keyword><keyword><style  face="normal" font="default" size="100%">SI2H6</style></keyword><keyword><style  face="normal" font="default" size="100%">SURFACE</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1998</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Nov</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000077279800015</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">20</style></number><volume><style face="normal" font="default" size="100%">58</style></volume><pages><style face="normal" font="default" size="100%">13363-13366</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;When disilane (Si2H6) is used in the homoepitaxial growth of Si by chemical vapor deposition (CVD), the fragment SiH2 is believed to be the basic unit adsorbed on the surface. The bonding site of SiH2 on Si(100) has been proposed in the literature to be either on top of a dimer (the on-dimer site) or between two dimers in the same row (the intrarow site). Since the pathway of SiH2 combination is dependent on the adsorption site, a first-principles calculation will shed light on the underlying process. We have performed self-consistent pseudopotential density-functional calculations within the local-density approximation. On the bare Si(100) surface, the on-dimer site is found to be more stable than the intrarow site, even though the former has unfavorable Si-Si bond angles. This is ascribed to the extra dangling bond created in the latter geometry when the weak dimer a bonds are broken. However, the presence of hydrogen adatoms eliminates this difference and makes the intrarow site more favorable than the on-dimer site. It is therefore revealed in this theoretical study that hydrogen, an impurity unavoidable in the CVD process, plays an important role in determining the stable configuration of adsorbed SiH2 on Si(100) and hence affects the growth mechanism. [S0163-1829(98)52544-1].&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000077279800015</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 143WFTimes Cited: 22Cited Reference Count: 17Cited References:      Hong S, 1998, PHYS REV B, V57, P6262, DOI 10.1103/PhysRevB.57.6262     Bowler DR, 1996, SURF SCI, V360, pL489, DOI 10.1016/0039-6028(96)00730-3     Yamasaki T, 1996, PHYS REV LETT, V76, P2949, DOI 10.1103/PhysRevLett.76.2949     RAMSTAD A, 1995, PHYS REV B, V51, P14504, DOI 10.1103/PhysRevB.51.14504     WANG YJ, 1994, SURF SCI, V311, P64, DOI 10.1016/0039-6028(94)90481-2     VITTADINI A, 1994, PHYS REV B, V49, P11191, DOI 10.1103/PhysRevB.49.11191     BRONIKOWSKI MJ, 1993, SURF SCI, V298, P50, DOI 10.1016/0039-6028(93)90079-Y     CHO K, 1993, PHYS REV LETT, V71, P1387, DOI 10.1103/PhysRevLett.71.1387     BROCKS G, 1992, SURF SCI, V269, P860, DOI 10.1016/0039-6028(92)91362-F     LIU WK, 1992, SURF SCI, V264, P301, DOI 10.1016/0039-6028(92)90187-B     BOLAND JJ, 1991, PHYS REV B, V44, P1383, DOI 10.1103/PhysRevB.44.1383     BROCKS G, 1991, PHYS REV LETT, V66, P1729, DOI 10.1103/PhysRevLett.66.1729     BOZSO F, 1991, PHYS REV B, V43, P1847, DOI 10.1103/PhysRevB.43.1847     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     ROBERTS N, 1990, SURF SCI, V236, P112, DOI 10.1016/0039-6028(90)90765-Z     SUDA Y, 1990, J VAC SCI TECHNOL A, V8, P61, DOI 10.1116/1.576356     GATES SM, 1988, SURF SCI, V195, P307, DOI 10.1016/0039-6028(88)90798-4Hong, S Chou, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Hong, S (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USAhongs@ornl.gov meiyin.chou@physics.gatech.edu</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Lee, E.</style></author><author><style face="normal" font="default" size="100%">Puzder, A.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Uzer, T.</style></author><author><style face="normal" font="default" size="100%">Farrelly, D.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Pair-tunneling states in semiconductor quantum dots: Ground-state behavior in a magnetic field</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1998</style></year><pub-dates><date><style  face="normal" font="default" size="100%">May</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000073761500074</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">19</style></number><volume><style face="normal" font="default" size="100%">57</style></volume><pages><style face="normal" font="default" size="100%">12281-12284</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Using classical mechanical and quantum Monte Carlo methods we trace the ground-state behavior with an applied magnetic field of localized electron pair states in a quantum dot. By developing a method to treat nonconserved paramagnetic interactions using variational and diffusion quantum Monte Carlo techniques we find (i) a single-triplet transition at very small magnetic field strengths, (ii) enhanced localization of the two electrons with increasing magnetic field, and (iii) a mechanism for pair breakup that is different from that proposed recently by Wan et al. [Phys. Rev. Lett. 75, 2879 (1995)]. [S0163-1829(98)04016-8].&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000073761500074</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: ZP518Times Cited: 12Cited Reference Count: 12Cited References:      Farrelly D, 1998, PHYS REV LETT, V80, P3884, DOI 10.1103/PhysRevLett.80.3884     Wan Y, 1997, PHYS REV LETT, V78, P3979, DOI 10.1103/PhysRevLett.78.3979     Jones MD, 1997, PHYS REV E, V55, P6202, DOI 10.1103/PhysRevE.55.6202     Cerjan C, 1997, PHYS REV A, V55, P2222, DOI 10.1103/PhysRevA.55.2222     Wan Y, 1997, PHYS REV B, V55, P5313, DOI 10.1103/PhysRevB.55.5313     RAIKH ME, 1997, PHYS REV LETT, V77, P3980     Raikh ME, 1996, PHYS REV LETT, V77, P1354, DOI 10.1103/PhysRevLett.77.1354     WAN Y, 1995, PHYS REV LETT, V75, P2879, DOI 10.1103/PhysRevLett.75.2879     ASHOORI RC, 1993, PHYSICA B, V184, P378, DOI 10.1016/0921-4526(93)90385-J     PANG T, 1990, PHYS REV LETT, V65, P1635, DOI 10.1103/PhysRevLett.65.1635     UMRIGAR CJ, 1988, PHYS REV LETT, V60, P1719, DOI 10.1103/PhysRevLett.60.1719     HILL GW, 1878, AM J MATH, V1, P5, DOI 10.2307/2369430Lee, E Puzder, A Chou, MY Uzer, T Farrelly, DAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Utah State Univ, Dept Chem &amp; Biochem, Logan, UT 84322 USA. Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Lee, E (reprint author), Utah State Univ, Dept Chem &amp; Biochem, Logan, UT 84322 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Hong, S.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Effect of hydrogen on the surface-energy anisotropy of diamond and silicon</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">AG(111)</style></keyword><keyword><style  face="normal" font="default" size="100%">BY-LAYER GROWTH</style></keyword><keyword><style  face="normal" font="default" size="100%">DEPENDENCE</style></keyword><keyword><style  face="normal" font="default" size="100%">HOMOEPITAXY</style></keyword><keyword><style  face="normal" font="default" size="100%">NUCLEATION</style></keyword><keyword><style  face="normal" font="default" size="100%">RECONSTRUCTION</style></keyword><keyword><style  face="normal" font="default" size="100%">SATURATED SI(100) SURFACE</style></keyword><keyword><style  face="normal" font="default" size="100%">SI</style></keyword><keyword><style  face="normal" font="default" size="100%">SI(001)</style></keyword><keyword><style  face="normal" font="default" size="100%">SI(111)</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1998</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Mar</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000072726400017</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">11</style></number><volume><style face="normal" font="default" size="100%">57</style></volume><pages><style face="normal" font="default" size="100%">6262-6265</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We have evaluated the surface free energies of hydrogen-covered (100), (111), and (110) surfaces of diamond and silicon as a function of the hydrogen chemical potential using first-principles methods. The change in surface-energy anisotropy and equilibrium crystal shape due to hydrogen adsorption is examined. The three low-index facets are affected differently by the presence of hydrogen and unexpected differences are found between diamond and silicon. Taking into account possible formation of local facets on the hydrogen-covered (100) surfaces, we find that the dihydride phase is not stable on both C(100) and Si(100). nor is the 3x1 phase on C(100).&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000072726400017</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: ZD807Times Cited: 35Cited Reference Count: 28Cited References:      Stumpf R, 1997, PHYS REV LETT, V78, P4454, DOI 10.1103/PhysRevLett.78.4454     Cheng CL, 1997, PHYS REV LETT, V78, P3713, DOI 10.1103/PhysRevLett.78.3713     Hong S, 1997, PHYS REV B, V55, P9975, DOI 10.1103/PhysRevB.55.9975     Kern G, 1996, SURF SCI, V366, P445, DOI 10.1016/0039-6028(96)00837-0     HornvonHoegen M, 1996, PHYS REV LETT, V76, P2953, DOI 10.1103/PhysRevLett.76.2953     Qin XR, 1996, PHYS REV B, V53, P11100, DOI 10.1103/PhysRevB.53.11100     HORNVONHOEGEN M, 1995, SURF SCI, V337, pL777, DOI 10.1016/0039-6028(95)80036-0     KUTTEL OM, 1995, SURF SCI, V337, pL812, DOI 10.1016/0039-6028(95)80041-7     VASEK JE, 1995, PHYS REV B, V51, P17207, DOI 10.1103/PhysRevB.51.17207     THOMS BD, 1995, SURF SCI, V328, P291, DOI 10.1016/0039-6028(95)00039-9     COPEL M, 1994, PHYS REV LETT, V72, P1236, DOI 10.1103/PhysRevLett.72.1236     ADAMS DP, 1993, APPL PHYS LETT, V63, P3571, DOI 10.1063/1.110100     EAGLESHAM DJ, 1993, J APPL PHYS, V74, P6615, DOI 10.1063/1.355101     HORNVONHOEGEN M, 1993, PHYS REV LETT, V71, P3170, DOI 10.1103/PhysRevLett.71.3170     ROSENFELD G, 1993, PHYS REV LETT, V71, P895, DOI 10.1103/PhysRevLett.71.895     MADEY TE, 1993, SURF SCI, V287, P826, DOI 10.1016/0039-6028(93)91081-Y     EAGLESHAM DJ, 1993, PHYS REV LETT, V70, P1643, DOI 10.1103/PhysRevLett.70.1643     VANDERVEGT HA, 1992, PHYS REV LETT, V68, P3335, DOI 10.1103/PhysRevLett.68.3335     BROMMER KD, 1992, PHYS REV LETT, V68, P1355, DOI 10.1103/PhysRevLett.68.1355     BOLAND JJ, 1992, SURF SCI, V261, P17, DOI 10.1016/0039-6028(92)90214-Q     CHIN RP, 1992, PHYS REV B, V45, P1522, DOI 10.1103/PhysRevB.45.1522     NORTHRUP JE, 1991, PHYS REV B, V44, P1419, DOI 10.1103/PhysRevB.44.1419     BOLAND JJ, 1990, PHYS REV LETT, V65, P3325, DOI 10.1103/PhysRevLett.65.3325     DUMAS P, 1990, PHYS REV LETT, V65, P1124, DOI 10.1103/PhysRevLett.65.1124     HIGASHI GS, 1990, APPL PHYS LETT, V56, P656, DOI 10.1063/1.102728     COPEL M, 1989, PHYS REV LETT, V63, P632, DOI 10.1103/PhysRevLett.63.632     CHABAL YJ, 1985, PHYS REV LETT, V54, P1055, DOI 10.1103/PhysRevLett.54.1055     LURIE PG, 1977, SURF SCI, V65, P453, DOI 10.1016/0039-6028(77)90459-9Hong, S Chou, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Hong, S (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Hood, R. Q.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Williamson, A. J.</style></author><author><style face="normal" font="default" size="100%">Rajagopal, G.</style></author><author><style face="normal" font="default" size="100%">Needs, R. J.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Exchange and correlation in silicon</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ATOMS</style></keyword><keyword><style  face="normal" font="default" size="100%">CORRELATION-ENERGY</style></keyword><keyword><style  face="normal" font="default" size="100%">DENSITY-FUNCTIONAL THEORY</style></keyword><keyword><style  face="normal" font="default" size="100%">DIAMOND</style></keyword><keyword><style  face="normal" font="default" size="100%">ELECTRON-GAS</style></keyword><keyword><style  face="normal" font="default" size="100%">MODEL</style></keyword><keyword><style  face="normal" font="default" size="100%">QUANTUM MONTE-CARLO</style></keyword><keyword><style  face="normal" font="default" size="100%">SOLIDS</style></keyword><keyword><style  face="normal" font="default" size="100%">SYSTEMS</style></keyword><keyword><style  face="normal" font="default" size="100%">WAVE-FUNCTIONS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1998</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Apr</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000073219900044</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">15</style></number><volume><style face="normal" font="default" size="100%">57</style></volume><pages><style face="normal" font="default" size="100%">8972-8982</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;A combination of the coupling constant integration technique and the quantum Monte Carlo method is used to investigate the most relevant quantities in Kohn-Sham density-functional theory. Variational quantum Monte Carlo is used to construct realistic many-body wave functions for diamond-structure silicon at different values of the Coulomb coupling constant. The exchange-correlation energy density along with the coupling constant dependence and the coupling-constant-integrated form of the pair-correlation function, the exchange-correlation hole, and the exchange-correlation energy are presented. Comparisons of these functions an mode with results obtained from the local-density approximation, the average density approximation, the weighted density approximation, and the generalized gradient approximation. We discuss reasons for the success of the local-density approximation. The insights provided by this approach will make it possible to carry out stringent tests of the effectiveness of exchange-correlation functionals and in the long term aid in the search for better functionals. [S0163-1829(98)02115-8].&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000073219900044</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: ZJ480Times Cited: 33Cited Reference Count: 35Cited References:      Zuo JM, 1997, J PHYS-CONDENS MAT, V9, P7541, DOI 10.1088/0953-8984/9/36/004     Hood RQ, 1997, PHYS REV LETT, V78, P3350, DOI 10.1103/PhysRevLett.78.3350     Gorling A, 1997, J CHEM PHYS, V106, P2675     Williamson AJ, 1997, PHYS REV B, V55, pR4851     Filippi C, 1996, PHYS REV A, V54, P4810, DOI 10.1103/PhysRevA.54.4810     Williamson AJ, 1996, PHYS REV B, V53, P9640, DOI 10.1103/PhysRevB.53.9640     Gorling A, 1996, PHYS REV B, V53, P7024, DOI 10.1103/PhysRevB.53.7024     Fraser LM, 1996, PHYS REV B, V53, P1814, DOI 10.1103/PhysRevB.53.1814     FILIPPI C, 1996, RECENT DEV APPL MODE     GRABO T, 1995, CHEM PHYS LETT, V240, P141, DOI 10.1016/0009-2614(95)00500-4     ENGEL GE, 1995, PHYS REV B, V51, P13538, DOI 10.1103/PhysRevB.51.13538     HAMMOND BL, 1994, MONTE CARLO METHODS     GORLING A, 1993, PHYS REV B, V47, P13105, DOI 10.1103/PhysRevB.47.13105     LU ZW, 1993, PHYS REV B, V47, P9385, DOI 10.1103/PhysRevB.47.9385     BECKE AD, 1993, J CHEM PHYS, V98, P1372, DOI 10.1063/1.464304     UMRIGAR CJ, 1993, HIGH PERFORMANCE COM     PERDEW JP, 1992, PHYS REV B, V46, P12947, DOI 10.1103/PhysRevB.46.12947     KNORR W, 1992, PHYS REV LETT, V68, P639, DOI 10.1103/PhysRevLett.68.639     PERDEW JP, 1991, ELECT STRUCTURE SOLI     FAHY S, 1990, PHYS REV LETT, V65, P1478, DOI 10.1103/PhysRevLett.65.1478     FAHY S, 1990, PHYS REV B, V42, P3503, DOI 10.1103/PhysRevB.42.3503     DREIZLER RM, 1990, DENSITY FUNCTIONAL T, P183     UMRIGAR CJ, 1988, PHYS REV LETT, V60, P1719, DOI 10.1103/PhysRevLett.60.1719     BECKE AD, 1988, J CHEM PHYS, V88, P1053, DOI 10.1063/1.454274     SAHNI V, 1986, PHYS REV B, V33, P3869, DOI 10.1103/PhysRevB.33.3869     LEVY M, 1985, PHYS REV A, V32, P2010, DOI 10.1103/PhysRevA.32.2010     CORNWELL JF, 1984, GROUP THEORY PHYSICS, V1, P222     CORNWELL JF, 1984, GROUP THEORY PHYSICS, V1, P81     CEPERLEY DM, 1979, MONTE CARLO METH, P183     GUNNARSSON O, 1979, PHYS REV B, V20, P3136, DOI 10.1103/PhysRevB.20.3136     RAJAGOPAL AK, 1978, PHYS REV B, V18, P2339, DOI 10.1103/PhysRevB.18.2339     CEPERLEY D, 1977, PHYS REV B, V16, P3081, DOI 10.1103/PhysRevB.16.3081     CORNWELL JF, 1969, GROUP THEORY ELECT E, P137     NEKOVEE M, IN PRESS ADV QUANTUM     PERDEW JP, UNPUBHood, RQ Chou, MY Williamson, AJ Rajagopal, G Needs, RJAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England.Hood, RQ (reprint author), Univ Cambridge, Cavendish Lab, Madingley Rd, Cambridge CB3 0HE, England</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Williamson, A. J.</style></author><author><style face="normal" font="default" size="100%">Rajagopal, G.</style></author><author><style face="normal" font="default" size="100%">Needs, R. J.</style></author><author><style face="normal" font="default" size="100%">Fraser, L. M.</style></author><author><style face="normal" font="default" size="100%">Foulkes, W. M. C.</style></author><author><style face="normal" font="default" size="100%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Elimination of Coulomb finite-size effects in quantum many-body simulations</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">BRILLOUIN-ZONE</style></keyword><keyword><style  face="normal" font="default" size="100%">MONTE-CARLO CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">POINTS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1997</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Feb</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1997WL49900001</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">8</style></number><volume><style face="normal" font="default" size="100%">55</style></volume><pages><style face="normal" font="default" size="100%">R4851-R4854</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;A model interaction is introduced for quantum many-body simulations of Coulomb systems using periodic I boundary conditions. The interaction gives much smaller finite size effects than the standard Ewald interaction and is also much faster to compute. Variational quantum Monte Carlo simulations of diamond-structure silicon with up to 1000 electrons demonstrate the effectiveness of our method.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1997WL49900001</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: WL499Times Cited: 42Cited Reference Count: 15Cited References:      Williamson AJ, 1996, PHYS REV B, V53, P9640, DOI 10.1103/PhysRevB.53.9640     Fraser LM, 1996, PHYS REV B, V53, P1814, DOI 10.1103/PhysRevB.53.1814     RAJAGOPAL G, 1995, PHYS REV B, V51, P10591, DOI 10.1103/PhysRevB.51.10591     RAJAGOPAL G, 1994, PHYS REV LETT, V73, P1959, DOI 10.1103/PhysRevLett.73.1959     UMRIGAR CJ, 1988, PHYS REV LETT, V60, P1719, DOI 10.1103/PhysRevLett.60.1719     CEPERLEY DM, 1987, PHYS REV B, V36, P2092, DOI 10.1103/PhysRevB.36.2092     SCHMIDT KE, 1984, MONTE CARLO METHODS, V2     DELEEUW SW, 1980, P ROY SOC LOND A MAT, V373, P27, DOI 10.1098/rspa.1980.0135     CEPERLEY D, 1979, MONTE CARLO METHODS     CEPERLEY D, 1977, PHYS REV B, V16, P3081, DOI 10.1103/PhysRevB.16.3081     MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI 10.1103/PhysRevB.13.5188     BALDERES.A, 1973, PHYS REV B, V7, P5212, DOI 10.1103/PhysRevB.7.5212     HEDIN L, 1965, PHYS REV, V139, pA796, DOI 10.1103/PhysRev.139.A796     MCMILLAN WL, 1965, PHYS REV, V138, pA442, DOI 10.1103/PhysRev.138.A442     Ewald PP, 1921, ANN PHYS-BERLIN, V64, P253Williamson, AJ Rajagopal, G Needs, RJ Fraser, LM Foulkes, WMC Wang, Y Chou, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV LONDON IMPERIAL COLL SCI TECHNOL &amp; MED,BLACKETT LAB,LONDON SW7 2BZ,ENGLAND. GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332.Williamson, AJ (reprint author), UNIV CAMBRIDGE,CAVENDISH LAB,MADINGLEY RD,CAMBRIDGE CB3 0HE,ENGLAND</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Modern electronic-structure calculations for real materials</style></title><secondary-title><style face="normal" font="default" size="100%">Chinese Journal of Physics</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Chin. J. Phys.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">DYNAMICS</style></keyword><keyword><style  face="normal" font="default" size="100%">PHONON DISPERSIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">PSEUDOPOTENTIALS</style></keyword><keyword><style  face="normal" font="default" size="100%">SI</style></keyword><keyword><style  face="normal" font="default" size="100%">Silicon</style></keyword><keyword><style  face="normal" font="default" size="100%">THERMAL-EXPANSION</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1997</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Aug</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1997XR07700007</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">4</style></number><volume><style face="normal" font="default" size="100%">35</style></volume><pages><style face="normal" font="default" size="100%">365-372</style></pages><isbn><style face="normal" font="default" size="100%">0577-9073</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;This paper gives a brief overview of the capability of modern electron-structure calculations, the widely used density-functional theory, and the challenge to search for the exact nonlocal exchange-correlation functional. The study of the thermal properties of silicon is used as an example to illustrate the accuracy accomplished by the state-of-the-art first-principles calculations. A recent attempt to extract quantities of central importance in density function theory via computational many-body techniques is also discussed.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article; Proceedings Paper</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1997XR07700007</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: XR077Times Cited: 0Cited Reference Count: 21Cited References:      Hood RQ, 1997, PHYS REV LETT, V78, P3350, DOI 10.1103/PhysRevLett.78.3350     Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865     WEI SQ, 1994, PHYS REV B, V50, P14587, DOI 10.1103/PhysRevB.50.14587     WEI SQ, 1994, PHYS REV B, V50, P2221, DOI 10.1103/PhysRevB.50.2221     WEI SQ, 1992, PHYS REV LETT, V69, P2799, DOI 10.1103/PhysRevLett.69.2799     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     DREIZLER RM, 1990, DENSITY FUNCTIONAL M     CAR R, 1985, PHYS REV LETT, V55, P2471, DOI 10.1103/PhysRevLett.55.2471     YIN MT, 1982, PHYS REV B, V26, P5668, DOI 10.1103/PhysRevB.26.5668     YIN MT, 1980, PHYS REV LETT, V45, P1004, DOI 10.1103/PhysRevLett.45.1004     BOYER LL, 1979, PHYS REV LETT, V42, P584, DOI 10.1103/PhysRevLett.42.584     HAMANN DR, 1979, PHYS REV LETT, V43, P1494, DOI 10.1103/PhysRevLett.43.1494     LYON KG, 1977, J APPL PHYS, V48, P865, DOI 10.1063/1.323747     ASHCROFT NW, 1976, SOLID STATE PHYS, P492     IBACH H, 1969, PHYS STATUS SOLIDI, V31, P625, DOI 10.1002/pssb.19690310224     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, P864     LEIBFRIED G, 1961, SOLID STATE PHYS, V12, P275     LANDAU LD, 1959, ZH EKSP TEOR FIZ, V8, P70     LANDAU LD, 1957, ZH EKSP TEOR FIZ, V5, P101     LANDAU LD, 1957, ZH EKSP TEOR FIZ, V3, P920Chou, MYSymposium on Contemporary PhysicsDEC 28-30, 1996TAIPEI, TAIWANPHYSICAL SOC REPUBLIC CHINATAIPEI&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Chou, MY (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Hood, R. Q.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Williamson, A. J.</style></author><author><style face="normal" font="default" size="100%">Rajagopal, G.</style></author><author><style face="normal" font="default" size="100%">Needs, R. J.</style></author><author><style face="normal" font="default" size="100%">Foulkes, W. M. C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Quantum Monte Carlo investigation of exchange and correlation in silicon</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">DIAMOND</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1997</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Apr</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1997WW39900031</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">17</style></number><volume><style face="normal" font="default" size="100%">78</style></volume><pages><style face="normal" font="default" size="100%">3350-3353</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Realistic many-body wave functions for diamond-structure silicon are constructed for different values of the Coulomb coupling constant. The coupling-constant-integrated pair correlation function, the exchange-correlation hole, and the exchange-correlation energy density are calculated and compared with those obtained from the local density and average density approximations. We draw conclusions about the reasons for the success of the local density approximation and suggest a method for testing the effectiveness of exchange-correlation functionals.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1997WW39900031</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: WW399Times Cited: 51Cited Reference Count: 17Cited References:      Williamson AJ, 1997, PHYS REV B, V55, pR4851     Williamson AJ, 1996, PHYS REV B, V53, P9640, DOI 10.1103/PhysRevB.53.9640     Fraser LM, 1996, PHYS REV B, V53, P1814, DOI 10.1103/PhysRevB.53.1814     GORLING A, 1993, PHYS REV B, V47, P13105, DOI 10.1103/PhysRevB.47.13105     LU ZW, 1993, PHYS REV B, V47, P9385, DOI 10.1103/PhysRevB.47.9385     PERDEW JP, 1992, PHYS REV B, V46, P12947, DOI 10.1103/PhysRevB.46.12947     PERDEW JP, 1991, ELECT STRUCTURE SOLI     FAHY S, 1990, PHYS REV LETT, V65, P1478, DOI 10.1103/PhysRevLett.65.1478     FAHY S, 1990, PHYS REV B, V42, P3503, DOI 10.1103/PhysRevB.42.3503     DREIZLER RM, 1990, DENSITY FUNCTIONAL T, P183     UMRIGAR CJ, 1988, PHYS REV LETT, V60, P1719, DOI 10.1103/PhysRevLett.60.1719     LEVY M, 1985, PHYS REV A, V32, P2010, DOI 10.1103/PhysRevA.32.2010     GUNNARSSON O, 1979, PHYS REV B, V20, P3136, DOI 10.1103/PhysRevB.20.3136     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     PERDEW JP, UNPUB     PERDEW JP, COMMUNICATIONHood, RQ Chou, MY Williamson, AJ Rajagopal, G Needs, RJ Foulkes, WMCAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV CAMBRIDGE,CAVENDISH LAB,CAMBRIDGE CB3 0HE,ENGLAND. UNIV LONDON IMPERIAL COLL SCI TECHNOL &amp; MED,BLACKETT LAB,LONDON SW7 2BZ,ENGLAND.Hood, RQ (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Foulkes, W. M. C.</style></author><author><style face="normal" font="default" size="100%">Nekovee, M.</style></author><author><style face="normal" font="default" size="100%">Hood, R. Q.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Needs, R. J.</style></author><author><style face="normal" font="default" size="100%">Rajagopal, G.</style></author><author><style face="normal" font="default" size="100%">Williamson, A. J.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Quantum Monte Carlo studies of exchange and correlation in solids</style></title><secondary-title><style face="normal" font="default" size="100%">Abstracts of Papers of the American Chemical Society</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Abstr. Pap. Am. Chem. Soc.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1997</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Apr</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1997WP18502757</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">213</style></volume><pages><style face="normal" font="default" size="100%">125-COMP</style></pages><isbn><style face="normal" font="default" size="100%">0065-7727</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Meeting Abstract</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1997WP18502757</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: WP185Times Cited: 0Cited Reference Count: 0Foulkes, WMC Nekovee, M Hood, RQ Chou, MY Needs, RJ Rajagopal, G Williamson, AJAMER CHEMICAL SOCWASHINGTONPart 1&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV LONDON IMPERIAL COLL SCI TECHNOL &amp; MED,BLACKETT LAB,LONDON SW7 2BZ,ENGLAND. GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332. UNIV CAMBRIDGE,CAVENDISH LAB,CAMBRIDGE CB3 0HE,ENGLAND.</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Hong, S.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Theoretical study of hydrogen-covered diamond (100) surfaces: A chemical-potential analysis</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">AB-INITIO CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">C(100) SURFACES</style></keyword><keyword><style  face="normal" font="default" size="100%">C2H2</style></keyword><keyword><style  face="normal" font="default" size="100%">chemisorption</style></keyword><keyword><style  face="normal" font="default" size="100%">ELECTRONIC-STRUCTURE</style></keyword><keyword><style  face="normal" font="default" size="100%">PSEUDOPOTENTIALS</style></keyword><keyword><style  face="normal" font="default" size="100%">RECONSTRUCTION</style></keyword><keyword><style  face="normal" font="default" size="100%">SATURATED SI(100) SURFACE</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1997</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Apr</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1997WV25100125</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">15</style></number><volume><style face="normal" font="default" size="100%">55</style></volume><pages><style face="normal" font="default" size="100%">9975-9982</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The bare and hydrogen-covered diamond (100) surfaces were investigated through pseudopotential density-functional calculations within the local-density approximation. Different hydrogen coverages, ranging from one to two, were considered. These corresponded to different structures (1x1, 2x1, and 3x1) and different hydrogen-carbon arrangements (monohydride, dihydride, and configurations in between). Assuming the system was in equilibrium with a hydrogen reservoir, the formation energy of each phase was expressed as a function of hydrogen chemical potential. As the chemical potential increased, the stable phase successively changed from bare 2x1 to (2x1):H, to (3x1):1.33H, and finally to the canted (1x1):2H. Setting the chemical potential at the energy per hydrogen in H-2 and in a free atom gave the (3x1):1.33H and the canted (1x1):2H phase as the most stable one, respectively. However, after comparing with the formation energy of CH4, only the (2x1):H and (3x1):1.33H phases were stable against spontaneous formation of CH4. The former existed over a chemical potential range ten times wider than the latter, which may explain why the latter, despite having a low energy, has not been observed so far. Finally, the vibrational energies of the C-H stretch mode were calculated for the (2x1):H phase.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1997WV25100125</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: WV251Times Cited: 28Cited Reference Count: 43Cited References:      Kwak KW, 1996, PHYS REV B, V53, P13734, DOI 10.1103/PhysRevB.53.13734     Furthmuller J, 1996, PHYS REV B, V53, P7334, DOI 10.1103/PhysRevB.53.7334     KAWARADA H, 1995, PHYS REV B, V52, P11351, DOI 10.1103/PhysRevB.52.11351     KUTTEL OM, 1995, SURF SCI, V337, pL812, DOI 10.1016/0039-6028(95)80041-7     ANZAI T, 1995, J MOL STRUCT, V352, P455, DOI 10.1016/0022-2860(94)08518-M     ALFONSO DR, 1995, PHYS REV B, V51, P14669, DOI 10.1103/PhysRevB.51.14669     THOMS BD, 1995, SURF SCI, V328, P291, DOI 10.1016/0039-6028(95)00039-9     ZHANG Z, 1995, PHYS REV B, V51, P5291, DOI 10.1103/PhysRevB.51.5291     KRUGER P, 1995, PHYS REV LETT, V74, P1155, DOI 10.1103/PhysRevLett.74.1155     ALFONSO DR, 1995, PHYS REV B, V51, P1989, DOI 10.1103/PhysRevB.51.1989     FURTHMULLER J, 1994, EUROPHYS LETT, V28, P659, DOI 10.1209/0295-5075/28/9/008     KRESS C, 1994, PHYS REV B, V50, P17697, DOI 10.1103/PhysRevB.50.17697     THOMS BD, 1994, APPL PHYS LETT, V65, P2957, DOI 10.1063/1.112503     JING Z, 1994, SURF SCI, V314, P300, DOI 10.1016/0039-6028(94)90014-0     DAVIDSON BN, 1994, PHYS REV B, V49, P11253, DOI 10.1103/PhysRevB.49.11253     SKOKOV S, 1994, PHYS REV B, V49, P5662, DOI 10.1103/PhysRevB.49.5662     KRESSE G, 1994, J PHYS CONDENS MATT, V6, P8524     SPEAR KE, 1994, SYNTHETIC DIAMOND EM     AIZAWA T, 1993, PHYS REV B, V48, P18348, DOI 10.1103/PhysRevB.48.18348     YANG SH, 1993, PHYS REV B, V48, P5261, DOI 10.1103/PhysRevB.48.5261     LEE ST, 1993, PHYS REV B, V48, P2684, DOI 10.1103/PhysRevB.48.2684     HANDY NC, 1993, J PHYS CHEM-US, V97, P4392, DOI 10.1021/j100119a023     NORTHRUP JE, 1993, PHYS REV B, V47, P10032, DOI 10.1103/PhysRevB.47.10032     BUTLER JE, 1993, PHILOS T ROY SOC A, V342, P209, DOI 10.1098/rsta.1993.0015     DAVIS RF, 1993, DIAMOND FILMS COATIN     THOMAS RE, 1992, J VAC SCI TECHNOL A, V10, P2451, DOI 10.1116/1.577983     YANG YL, 1992, J VAC SCI TECHNOL A, V10, P978, DOI 10.1116/1.577890     SUTCU LF, 1992, APPL PHYS LETT, V60, P1685, DOI 10.1063/1.107237     ZHU XJ, 1992, PHYS REV B, V45, P3940, DOI 10.1103/PhysRevB.45.3940     ZHENG XM, 1991, SURF SCI, V256, P1, DOI 10.1016/0039-6028(91)91194-3     NORTHRUP JE, 1991, PHYS REV B, V44, P1419, DOI 10.1103/PhysRevB.44.1419     MEHANDRU SP, 1991, SURF SCI, V248, P369, DOI 10.1016/0039-6028(91)91183-X     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     CELII FG, 1991, ANNU REV PHYS CHEM, V42, P643, DOI 10.1146/annurev.physchem.42.1.643     BOLAND JJ, 1990, PHYS REV LETT, V65, P3325, DOI 10.1103/PhysRevLett.65.3325     HAMZA AV, 1990, SURF SCI, V237, P35, DOI 10.1016/0039-6028(90)90517-C     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     CHABAL YJ, 1985, PHYS REV LETT, V54, P1055, DOI 10.1103/PhysRevLett.54.1055     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566, 1972, AM I PHYSICS HDB, P175     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864Hong, S Chou, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Hong, S (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Kwak, K. W.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Troullier, N.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">First-principles study of the H-induced reconstruction of W(110)</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">DIFFUSION</style></keyword><keyword><style  face="normal" font="default" size="100%">HYDROGEN ADSORPTION</style></keyword><keyword><style  face="normal" font="default" size="100%">PLANE</style></keyword><keyword><style  face="normal" font="default" size="100%">PSEUDOPOTENTIALS</style></keyword><keyword><style  face="normal" font="default" size="100%">SURFACE</style></keyword><keyword><style  face="normal" font="default" size="100%">TRANSITION-METALS</style></keyword><keyword><style  face="normal" font="default" size="100%">TUNGSTEN</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1996</style></year><pub-dates><date><style  face="normal" font="default" size="100%">May</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1996UN90900075</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">20</style></number><volume><style face="normal" font="default" size="100%">53</style></volume><pages><style face="normal" font="default" size="100%">13734-13739</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We studied the hydrogen-induced reconstruction of the W(110) surface using the pseudopotential plane wave approach. The calculations for a full monolayer of hydrogen coverage showed that the quasithreefold hollow site (distorted bridge) has the lowest energy, and that for this geometry a surface reconstruction, consisting of a small uniform shift of the W top layer in the [1(1) over bar0$] direction, is energetically favorable. We also studied the surface states for clean and H-covered W(110) and investigated the effect of the reconstruction on electronic structure.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1996UN90900075</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: UN909Times Cited: 16Cited Reference Count: 28Cited References:      KOHLER B, 1995, PHYS REV LETT, V74, P1387, DOI 10.1103/PhysRevLett.74.1387     BALDEN M, 1994, SURF SCI, V309, P1141     HULPKE E, 1993, SURF SCI, V287, P837, DOI 10.1016/0039-6028(93)91083-2     HULPKE E, 1992, PHYS REV LETT, V68, P2846, DOI 10.1103/PhysRevLett.68.2846     SAAD Y, 1992, NUMERICAL METHODS LA     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     WATSON RE, 1991, PHYS REV B, V43, P1455, DOI 10.1103/PhysRevB.43.1455     GOLUB GH, 1990, MATRIX COMPUTATIONS     JEONG K, 1989, J VAC SCI TECHNOL A, V7, P2199, DOI 10.1116/1.575957     GAYLORD RH, 1989, PHYS REV LETT, V62, P2036, DOI 10.1103/PhysRevLett.62.2036     GAYLORD RH, 1988, PHYS REV B, V37, P8491, DOI 10.1103/PhysRevB.37.8491     ALTMAN M, 1987, J VAC SCI TECHNOL A, V5, P1045, DOI 10.1116/1.574182     HERLT HJ, 1986, SURF SCI, V175, P336, DOI 10.1016/0039-6028(86)90240-2     CHUNG JW, 1986, PHYS REV LETT, V56, P749, DOI 10.1103/PhysRevLett.56.749     KITTEL C, 1986, INTRO SOLID STATE PH, P530     HOLLOWAY S, 1984, SURF SCI, V136, P59     JANSEN HJF, 1984, PHYS REV B, V30, P561, DOI 10.1103/PhysRevB.30.561     FU CL, 1983, PHYS REV B, V28, P5480, DOI 10.1103/PhysRevB.28.5480     GONCHAR VV, 1983, ZH EKSP TEOR FIZ, V57, P142     BACHELET GB, 1982, PHYS REV B, V25, P2103, DOI 10.1103/PhysRevB.25.2103     BLANCHET GB, 1982, SURF SCI, V118, P496, DOI 10.1016/0039-6028(82)90201-1     DIFOGGIO R, 1982, PHYS REV B, V25, P3490, DOI 10.1103/PhysRevB.25.3490     LOUIE SG, 1982, PHYS REV B, V26, P1738, DOI 10.1103/PhysRevB.26.1738     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048     DIFOGGIO R, 1980, PHYS REV LETT, V44, P1258, DOI 10.1103/PhysRevLett.44.1258     KLEINMAN L, 1980, PHYS REV B, V21, P2630, DOI 10.1103/PhysRevB.21.2630     WYCKOFF RWG, 1963, CRYST STRUCT, V1, P19     KWAK KD, UNPUBKwak, KW Chou, MY Troullier, NAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332. UNIV MINNESOTA,DEPT COMP SCI,MINNEAPOLIS,MN 55455.</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Sun, S. N.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Total-energy study of hydrogen ordering in PdHx (0&lt;=x&lt;=1)</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ATOMS</style></keyword><keyword><style  face="normal" font="default" size="100%">COLD FUSION</style></keyword><keyword><style  face="normal" font="default" size="100%">ELECTRONIC-STRUCTURE</style></keyword><keyword><style  face="normal" font="default" size="100%">METALS</style></keyword><keyword><style  face="normal" font="default" size="100%">PALLADIUM DEUTERIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">PDDX</style></keyword><keyword><style  face="normal" font="default" size="100%">PHASE</style></keyword><keyword><style  face="normal" font="default" size="100%">PSEUDOPOTENTIAL CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">SYSTEM</style></keyword><keyword><style  face="normal" font="default" size="100%">TRANSITION</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1996</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jan</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1996TR04100001</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">1</style></number><volume><style face="normal" font="default" size="100%">53</style></volume><pages><style face="normal" font="default" size="100%">1-4</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We studied total energies of various ordered structures of PdHx (in which hydrogen occupies the octahedral sites within the fee Pd lattice) using the pseudopotential method and a plane-wave basis within the local-density-functional approximation. The structures considered include the (420)-plane ordering of hydrogen atoms at different concentrations. For x greater than or equal to 1/2 we found that the NiMo- and Ni4Mo (D1(a))-type structures at x=1/2 and x=4/5, respectively, were energetically favored phases, in agreement with the superlattice reflections found in previous neutron-scattering measurements. For the intermediate concentrations, linear variation of the formation energy as a function of x in several (420)-ordered structures explained the observed short-range order. In contrast to an earlier proposal, we did not find the Fermi surface imaging effect responsible in this case. The overall energy variation in different phases indicates the importance of going beyond pairwise interactions between interstitial hydrogen atoms in this system.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1996TR04100001</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: TR041Times Cited: 20Cited Reference Count: 43Cited References:      SUN SN, 1994, PHYS REV B, V49, P6481, DOI 10.1103/PhysRevB.49.6481     ANDRE G, 1992, PHYS REV B, V46, P8644, DOI 10.1103/PhysRevB.46.8644     ELSASSER C, 1992, J PHYS-CONDENS MAT, V4, P5207, DOI 10.1088/0953-8984/4/22/018     KLEIN BM, 1992, PHYS REV B, V45, P12405, DOI 10.1103/PhysRevB.45.12405     LU ZW, 1991, PHYS REV B, V44, P512, DOI 10.1103/PhysRevB.44.512     ELSASSER C, 1991, PHYSICA B, V172, P217, DOI 10.1016/0921-4526(91)90434-G     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     ELSASSER C, 1991, PHYS REV B, V44, P1037     MANCHESTER FD, 1990, METAL HYDROGEN SYSTE     LAM PK, 1989, PHYS REV LETT, V63, P1895, DOI 10.1103/PhysRevLett.63.1895     WANG XW, 1989, PHYS REV B, V40, P5822, DOI 10.1103/PhysRevB.40.5822     SUN Z, 1989, PHYS REV LETT, V63, P59, DOI 10.1103/PhysRevLett.63.59     SCHLAPBACH L, 1988, HYDROGEN INTERMETALL, V1     WEI SH, 1987, PHYS REV B, V36, P4163, DOI 10.1103/PhysRevB.36.4163     SWITENDICK AC, 1987, J LESS-COMMON MET, V130, P249, DOI 10.1016/0022-5088(87)90116-0     WICKE E, 1987, J LESS-COMMON MET, V130, P351, DOI 10.1016/0022-5088(87)90129-9     BLASCHKO O, 1984, J LESS-COMMON MET, V100, P307, DOI 10.1016/0022-5088(84)90071-7     BLASCHKO O, 1984, PHYS REV B, V29, P5187, DOI 10.1103/PhysRevB.29.5187     CHAN CT, 1983, PHYS REV B, V27, P3325, DOI 10.1103/PhysRevB.27.3325     FU CL, 1983, PHYS REV B, V28, P5480, DOI 10.1103/PhysRevB.28.5480     BOND RA, 1982, J PHYS F MET PHYS, V12, P597, DOI 10.1088/0305-4608/12/4/003     BLASCHKO O, 1981, PHYS REV B, V24, P6486, DOI 10.1103/PhysRevB.24.6486     BLASCHKO O, 1981, PHYS REV B, V24, P277, DOI 10.1103/PhysRevB.24.277     ELLIS TE, 1979, PHYS REV LETT, V42, P456, DOI 10.1103/PhysRevLett.42.456     ALEFELD G, 1978, HYDROGEN METALS     ALEFELD G, 1978, HYDROGEN METALS, V2, P73     ANDERSON IS, 1978, PHYS LETT A, V68, P249, DOI 10.1016/0375-9601(78)90819-8     ANDERSON IS, 1978, J PHYS C SOLID STATE, V11, pL381, DOI 10.1088/0022-3719/11/9/005     BEAUDRY BJ, 1978, HDB PHYSICS CHEM RAR     KANAMORI J, 1977, J PHYSIQUE, V38, P274     JACOBS JK, 1976, J LESS-COMMON MET, V49, P67, DOI 10.1016/0022-5088(76)90026-6     JACOBS JK, 1972, BERICH BUNSEN GESELL, V76, P827     HEDIN L, 1971, J PHYS PART C SOLID, V4, P2064, DOI 10.1088/0022-3719/4/14/022     ZEPEDA S, 1971, J LOW TEMP PHYS, V4, P127, DOI 10.1007/BF00628385     HO NS, 1969, J CHEM PHYS, V51, P5437, DOI 10.1063/1.1671968     SKOSKIEW.T, 1968, PHYS STATUS SOLIDI, V30, pK33, DOI 10.1002/pssb.19680300155     ANDERSON OL, 1966, J PHYS CHEM SOLIDS, V27, P547, DOI 10.1016/0022-3697(66)90199-5     HOHENBERG P, 1965, PHYS REV A, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     NACE DM, 1957, J AM CHEM SOC, V79, P3527     WORSHAM JE, 1957, J PHYS CHEM SOLIDS, V3, P303, DOI 10.1016/0022-3697(57)90033-1     Murnaghan FD, 1944, P NATL ACAD SCI USA, V30, P244, DOI 10.1073/pnas.30.9.244     SCHINDLER A, UNPUBWang, Y Sun, SN Chou, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Wang, Y (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wei, S. Q.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Wavelets in self-consistent electronic structure calculations</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">PSEUDOPOTENTIALS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1996</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Apr</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1996UE19000012</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">15</style></number><volume><style face="normal" font="default" size="100%">76</style></volume><pages><style face="normal" font="default" size="100%">2650-2653</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We report the first implementation of orthonormal wavelet bases in self-consistent electronic structure calculations within the local-density approximation. These local bases of different scales efficiently describe localized orbitals of interest. As an example, we studied two molecules, H-2 and O-2, using pseudopotentials and supercells. Considerably fewer bases are needed compared with conventional plane-wave approaches, yet calculated binding properties are similar. Our implementation employs fast wavelet and Fourier transforms, avoiding evaluating any three-dimensional integral numerically.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1996UE19000012</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: UE190Times Cited: 59Cited Reference Count: 25Cited References:      BRIGGS EL, 1995, PHYS REV B, V52, pR5471     GYGI F, 1995, PHYS REV B, V51, P11190, DOI 10.1103/PhysRevB.51.11190     HAMANN DR, 1995, PHYS REV B, V51, P9508, DOI 10.1103/PhysRevB.51.9508     HAMANN DR, 1995, PHYS REV B, V51, P7337, DOI 10.1103/PhysRevB.51.7337     ARIAS TA, 1995, TERAFLOP COMPUTING N, P23     CHELIKOWSKY JR, 1994, PHYS REV B, V50, P11355, DOI 10.1103/PhysRevB.50.11355     CHELIKOWSKY JR, 1994, PHYS REV LETT, V72, P1240, DOI 10.1103/PhysRevLett.72.1240     GYGI F, 1993, PHYS REV B, V48, P11692, DOI 10.1103/PhysRevB.48.11692     CHO K, 1993, PHYS REV LETT, V71, P1808, DOI 10.1103/PhysRevLett.71.1808     PAYNE MC, 1992, REV MOD PHYS, V64, P1045, DOI 10.1103/RevModPhys.64.1045     GYGI F, 1992, EUROPHYS LETT, V19, P617, DOI 10.1209/0295-5075/19/7/009     BEYLKIN G, 1992, SIAM J NUMER ANAL, V6, P1716     CHUI CK, 1992, INTRO WAVELETS     DAUBECHIES I, 1992, SOC IND APPL MATH     PRESS WH, 1992, NUMERICAL RECIPES FO, P584     TROULLIER N, 1991, PHYS REV B, V43, P8861, DOI 10.1103/PhysRevB.43.8861     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     MALLAT SG, 1989, T AM MATH SOC, V315, P69, DOI 10.2307/2001373     MALLAT SG, 1989, IEEE T PATTERN ANAL, V11, P674, DOI 10.1109/34.192463     KLAUDER JR, 1985, COHERENT STATES     KLEINMAN L, 1982, PHYS REV LETT, V48, P1425, DOI 10.1103/PhysRevLett.48.1425     KLEINMAN L, 1982, PHYS REV LETT, V48, P1425, DOI 10.1103/PhysRevLett.48.1425, 1972, AM I PHYSICS HDB, P7     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     ZUMBACH G, IN PRESSWei, SQ Chou, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Wei, SQ (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">STRUCTURAL AND ELECTRONIC-PROPERTIES OF HEXAGONAL YTTRIUM TRIHYDRIDE</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">WAVE</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1995</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Mar</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1995QQ59800013</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">12</style></number><volume><style face="normal" font="default" size="100%">51</style></volume><pages><style face="normal" font="default" size="100%">7500-7507</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1995QQ59800013</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: QQ598Times Cited: 37Cited Reference Count: 24Cited References:      WANG Y, 1993, PHYS REV LETT, V71, P1226, DOI 10.1103/PhysRevLett.71.1226     DEKKER JP, 1993, J PHYS-CONDENS MAT, V5, P4805, DOI 10.1088/0953-8984/5/27/025     WANG Y, 1991, PHYS REV B, V44, P10339, DOI 10.1103/PhysRevB.44.10339     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     INUI T, 1990, GROUP THEORY ITS APP, P371     FUJIMORI A, 1984, J PHYS C SOLID STATE, V17, P341, DOI 10.1088/0022-3719/17/2/021     FU CL, 1983, PHYS REV B, V28, P5480, DOI 10.1103/PhysRevB.28.5480     SWITENDICK AC, 1980, J LESS-COMMON MET, V74, P199, DOI 10.1016/0022-5088(80)90090-9     LIBOWITZ GG, 1979, HDB PHYSICS CHEM RAR, V3, P299, DOI 10.1016/S0168-1273(79)03009-9     SWITENDICK AC, 1978, ADV CHEM SER, V167, P264     KOPAEV YV, 1975, T FIAN SSSR, V86, P3     CHAN SK, 1973, J PHYS F MET PHYS, V3, P795, DOI 10.1088/0305-4608/3/4/022     MIRON NF, 1972, SOV PHYS-CRYSTALLOGR, V17, P342     HALPERIN BI, 1968, SOLID STATE PHYS, V21, P116     DECLOIZEAUX J, 1965, J PHYS CHEM SOLIDS, V26, P259     KELDYSH LV, 1965, FIZ TVERD TELA+, V6, P2219     KOHN W, 1965, J PHYS REV A, V140, P1133     KOZLOV AN, 1965, ZH EKSP TEOR FIZ, V21, P790     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     MANSMANN M, 1964, J PHYS-PARIS, V25, P454, DOI 10.1051/jphys:01964002505045400     PEBLER A, 1962, J PHYS CHEM-US, V66, P148, DOI 10.1021/j100807a033     SPEDDING FH, 1956, ACTA CRYSTALLOGR, V9, P559, DOI 10.1107/S0365110X5600156X     Wigner E, 1934, PHYS REV, V46, P1002, DOI 10.1103/PhysRev.46.1002     UDOVIC TJ, UNPUBWANG, Y CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">WANG, Y (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chen, Y. H.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">CONTINUOUS FEEDBACK APPROACH FOR CONTROLLING CHAOS</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review E</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. E</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">BEHAVIOR</style></keyword><keyword><style  face="normal" font="default" size="100%">CONVECTION</style></keyword><keyword><style  face="normal" font="default" size="100%">LASER</style></keyword><keyword><style  face="normal" font="default" size="100%">LOOP</style></keyword><keyword><style  face="normal" font="default" size="100%">SYSTEM</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1994</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Sep</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1994PJ44300071</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">3</style></number><volume><style face="normal" font="default" size="100%">50</style></volume><pages><style face="normal" font="default" size="100%">2331-2334</style></pages><isbn><style face="normal" font="default" size="100%">1063-651X</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We show that the continuous feedback approach is highly effective for controlling chaotic systems. The control design for the Lorenz system is presented as an example to demonstrate the strength of this approach. The proposed control is able to eliminate chaos and bring the system toward any of the three steady states. Two different control input locations are considered. Only one system variable is used in the feedback. The control scheme can tolerate both measurement noise and modeling uncertainty as long as they are bounded.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Note</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1994PJ44300071</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: PJ443Times Cited: 23Cited Reference Count: 21Cited References:      VIDYASAGAR M, 1993, NONLINEAR SYSTEMS AN, P178     GILLS Z, 1992, PHYS REV LETT, V69, P3169, DOI 10.1103/PhysRevLett.69.3169     CHEN YH, 1992, PHYS REV LETT, V69, P3128, DOI 10.1103/PhysRevLett.69.3128     WANG YZ, 1992, J FLUID MECH, V237, P479, DOI 10.1017/S0022112092003501     ROY R, 1992, PHYS REV LETT, V68, P1259, DOI 10.1103/PhysRevLett.68.1259     SINGER J, 1991, PHYS FLUIDS A-FLUID, V3, P2859, DOI 10.1063/1.857831     JACKSON EA, 1991, PHYS REV A, V44, P4839, DOI 10.1103/PhysRevA.44.4839     HUNT ER, 1991, PHYS REV LETT, V67, P1953, DOI 10.1103/PhysRevLett.67.1953     SINGER J, 1991, PHYS REV LETT, V66, P1123, DOI 10.1103/PhysRevLett.66.1123     VINCENT TL, 1991, DYNAM CONTROL, V1, P35, DOI 10.1007/BF02169423     DITTO WL, 1990, PHYS REV LETT, V65, P3211, DOI 10.1103/PhysRevLett.65.3211     EHRHARD P, 1990, J FLUID MECH, V217, P487, DOI 10.1017/S0022112090000817     OTT E, 1990, PHYS REV LETT, V64, P1196, DOI 10.1103/PhysRevLett.64.1196     CORLESS MJ, 1981, IEEE T AUTOMAT CONTR, V26, P1139, DOI 10.1109/TAC.1981.1102785     KNOBLOCH E, 1981, PHYS LETT A, V82, P439, DOI 10.1016/0375-9601(81)90274-7     BRINDLEY J, 1980, PHYS LETT A, V77, P441, DOI 10.1016/0375-9601(80)90534-4     GIBBON JD, 1980, PHYS LETT A, V77, P295, DOI 10.1016/0375-9601(80)90700-8     PEDLOSKY J, 1980, J ATMOS SCI, V37, P1177, DOI 10.1175/1520-0469(1980)037&amp;lt;1177:CAPBOF&amp;gt;2.0.CO;2     HAKEN H, 1975, PHYS LETT A, VA 53, P77, DOI 10.1016/0375-9601(75)90353-9     HALE JK, 1969, ORDINARY DIFFERENTIA, P31     LORENZ EN, 1963, J ATMOS SCI, V20, P130, DOI 10.1175/1520-0469(1963)020&amp;lt;0130:DNF&amp;gt;2.0.CO;2CHEN, YH CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332.CHEN, YH (reprint author), GEORGIA INST TECHNOL,SCH MECH ENGN,ATLANTA,GA 30332, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wei, S. Q.</style></author><author><style face="normal" font="default" size="100%">Li, C. L.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">AB-INITIO CALCULATION OF THERMODYNAMIC PROPERTIES OF SILICON</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">DIAMOND</style></keyword><keyword><style  face="normal" font="default" size="100%">DYNAMICS</style></keyword><keyword><style  face="normal" font="default" size="100%">SEMICONDUCTORS</style></keyword><keyword><style  face="normal" font="default" size="100%">SI</style></keyword><keyword><style  face="normal" font="default" size="100%">SOLIDS</style></keyword><keyword><style  face="normal" font="default" size="100%">THERMAL-EXPANSION</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1994</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Nov</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1994PV10700074</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">19</style></number><volume><style face="normal" font="default" size="100%">50</style></volume><pages><style face="normal" font="default" size="100%">14587-14590</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Note</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1994PV10700074</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: PV107Times Cited: 36Cited Reference Count: 26Cited References:      WEI SQ, 1994, PHYS REV B, V50, P2221, DOI 10.1103/PhysRevB.50.2221     PAVONE P, 1993, PHYS REV B, V48, P3156, DOI 10.1103/PhysRevB.48.3156     WEI SQ, 1992, PHYS REV LETT, V69, P2799, DOI 10.1103/PhysRevLett.69.2799     XU CH, 1991, PHYS REV B, V43, P5024, DOI 10.1103/PhysRevB.43.5024     FLESZAR A, 1990, PHYS REV LETT, V64, P2961, DOI 10.1103/PhysRevLett.64.2961     BUDA F, 1990, PHYS REV B, V41, P1680, DOI 10.1103/PhysRevB.41.1680     BIERNACKI S, 1989, PHYS REV LETT, V63, P290, DOI 10.1103/PhysRevLett.63.290     KAGAYA HM, 1988, SOLID STATE COMMUN, V65, P1445, DOI 10.1016/0038-1098(88)90111-1     BARONI S, 1987, PHYS REV LETT, V58, P1861, DOI 10.1103/PhysRevLett.58.1861     DESAI PD, 1986, J PHYS CHEM REF DATA, V15, P967     BOYER LL, 1979, PHYS REV LETT, V42, P584, DOI 10.1103/PhysRevLett.42.584     IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009     CHANDRASEKHAR M, 1978, PHYS REV B, V17, P1623, DOI 10.1103/PhysRevB.17.1623     SOMA T, 1978, PHYS STATUS SOLIDI B, V87, P345, DOI 10.1002/pssb.2220870140     LYON KG, 1977, J APPL PHYS, V48, P865, DOI 10.1063/1.323747     ASHCROFT NW, 1976, SOLID STATE PHYS, P492     WEINSTEIN BA, 1975, PHYS REV B, V12, P1172, DOI 10.1103/PhysRevB.12.1172     HULTGREN R, 1973, SELECTED VALUES THER     NILSSON G, 1972, PHYS REV B, V6, P3777, DOI 10.1103/PhysRevB.6.3777     SLATER JC, 1972, J CHEM PHYS, V57, P2389, DOI 10.1063/1.1678599     YATES B, 1972, THERMAL EXPANSION, P84     IBACH H, 1969, PHYS STATUS SOLIDI, V31, P625, DOI 10.1002/pssb.19690310224     DOLLING G, 1963, INELASTIC SCATTERING, V2, P37     LEIBFRIED G, 1961, SOLID STATE PHYS, V12, P275     FLUBACHER P, 1959, PHILOS MAG, V4, P273, DOI 10.1080/14786435908233340     Feynman RP, 1939, PHYS REV, V56, P340, DOI 10.1103/PhysRev.56.340WEI, SQ LI, CL CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">WEI, SQ (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">PSEUDOPOTENTIAL PLANE-WAVE STUDY OF ALPHA-YHX</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">BEHAVIOR</style></keyword><keyword><style  face="normal" font="default" size="100%">DEFECT</style></keyword><keyword><style  face="normal" font="default" size="100%">DEUTERIUM</style></keyword><keyword><style  face="normal" font="default" size="100%">HYDROGEN SOLID-SOLUTIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">LOW-TEMPERATURE</style></keyword><keyword><style  face="normal" font="default" size="100%">LUTETIUM</style></keyword><keyword><style  face="normal" font="default" size="100%">METAL</style></keyword><keyword><style  face="normal" font="default" size="100%">RESISTIVITY</style></keyword><keyword><style  face="normal" font="default" size="100%">TOTAL-ENERGY CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">YTTRIUM</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1994</style></year><pub-dates><date><style  face="normal" font="default" size="100%">May</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1994NN99300005</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">19</style></number><volume><style face="normal" font="default" size="100%">49</style></volume><pages><style face="normal" font="default" size="100%">13357-13365</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The solid-solution phase of hydrogen in hexagonal close-packed yttrium (a-YH(x)) is studied using the pseudopotential method within the local-density-functional approximation with a plane-wave basis. The binding energies associated with different interstitial sites are evaluated for several ordered structures: YH0.5, YH0.25, and YH0.167. It is found that the occupation of the tetrahedral site is always energetically favorable. The hydrogen potential-energy curves around the tetrahedral sites along the c axis and along the path connecting the adjacent octahedral sites are also calculated for YH0.25. In particular, the local vibrational mode along the c axis is estimated to be 100 meV, in excellent agreement with that measured in neutron-scattering experiments. Finally, the intriguing pairing phenomenon is investigated by calculating the total energy for various pairing configurations. The possibility of pairing between nearest-neighbor tetrahedral sites is excluded due to the high energy. It is found that the pairing of hydrogen across a metal atom is indeed energetically favorable compared with other kinds of pairs considered and also with isolated tetrahedral hydrogen atoms. The connection with the electronic structure of the system is also examined.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1994NN99300005</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: NN993Times Cited: 10Cited Reference Count: 47Cited References:      MIN BJ, 1992, PHYS REV B, V45, P12806, DOI 10.1103/PhysRevB.45.12806     WANG Y, 1991, PHYS REV B, V44, P10339, DOI 10.1103/PhysRevB.44.10339     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     BLASCHKO O, 1991, J LESS-COMMON MET, V172, P174     LIU F, 1990, PHYS REV LETT, V65, P1169, DOI 10.1103/PhysRevLett.65.1169     KOUDOU C, 1990, PHYS REV LETT, V64, P1474, DOI 10.1103/PhysRevLett.64.1474     MIN BJ, 1989, PHYS REV B, V40, P7532, DOI 10.1103/PhysRevB.40.7532     BLASCHKO O, 1989, PHYS REV B, V40, P5344, DOI 10.1103/PhysRevB.40.5344     BLASCHKO O, 1989, PHYS REV B, V39, P5605, DOI 10.1103/PhysRevB.39.5605     LICHTY L, 1989, PHYS REV B, V39, P2021     LIU F, 1989, PHYS REV LETT, V63, P1369     MINOT C, 1989, Z PHYS CHEM, V549, P163     ANDERSON IS, 1988, PHYS REV B, V37, P4358, DOI 10.1103/PhysRevB.37.4358     DAOU JN, 1988, ANN CHIM-SCI MAT, V13, P567     MCKERGOW MW, 1987, J PHYS C SOLID STATE, V20, P1909, DOI 10.1088/0022-3719/20/13/009     VAJDA P, 1987, J PHYS F MET PHYS, V17, P1029, DOI 10.1088/0305-4608/17/5/005     BONNET JE, 1987, J LESS-COMMON MET, V129, P287, DOI 10.1016/0022-5088(87)90063-4     LICHTY L, 1987, J LESS-COMMON MET, V129, P31, DOI 10.1016/0022-5088(87)90030-0     ANDERSON IS, 1986, PHYS REV LETT, V57, P2822, DOI 10.1103/PhysRevLett.57.2822     VAJDA P, 1986, PHYS REV B, V34, P5154, DOI 10.1103/PhysRevB.34.5154     DAOU JN, 1986, PHYS STATUS SOLIDI A, V95, P543, DOI 10.1002/pssa.2210950223     DAOU JN, 1986, PHILOS MAG A, V53, P611     BLASCHKO O, 1985, PHYS REV LETT, V55, P2876, DOI 10.1103/PhysRevLett.55.2876     BURGER JP, 1985, Z PHYS CHEM NEUE FOL, V143, P111     WEAVER JH, 1985, PHYS REV B, V32, P3562, DOI 10.1103/PhysRevB.32.3562     FU CL, 1983, PHYS REV B, V28, P5480, DOI 10.1103/PhysRevB.28.5480     BONNET JE, 1982, J PHYS F MET PHYS, V12, P699, DOI 10.1088/0305-4608/12/4/012     DAOU JN, 1982, J PHYS F MET PHYS, V12, pL13, DOI 10.1088/0305-4608/12/2/002     LOUIE SG, 1982, PHYS REV B, V26, P1738, DOI 10.1103/PhysRevB.26.1738     DAOU JN, 1981, J PHYS C SOLID STATE, V14, P129, DOI 10.1088/0022-3719/14/2/010     DAOU JN, 1981, SOLID STATE COMMUN, V38, P135, DOI 10.1016/0038-1098(81)90805-X     DAOU JN, 1981, J PHYS C SOLID STATE, V14, P3155, DOI 10.1088/0022-3719/14/22/010     KHATAMIAN D, 1981, PHYS REV B, V23, P624, DOI 10.1103/PhysRevB.23.624     JENSEN CL, 1980, J LESS-COMMON MET, V75, P175     BONNET JE, 1979, J PHYS CHEM SOLIDS, V40, P421, DOI 10.1016/0022-3697(79)90056-8     IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009     SWITENDICK AC, 1979, Z PHYS CHEM NEUE FOL, V117, P89     BEAUDRY BJ, 1978, HDB PHYSICS CHEM RAR     DAOU JN, 1976, SOLID STATE COMMUN, V19, P895, DOI 10.1016/0038-1098(76)90680-3     BEAUDRY BJ, 1975, METALL T B, V6, P419, DOI 10.1007/BF02913827     DAOU JN, 1974, J PHYS CHEM SOLIDS, V35, P59, DOI 10.1016/0022-3697(74)90011-0     ANDERSON OL, 1966, J PHYS CHEM SOLIDS, V27, P547, DOI 10.1016/0022-3697(66)90199-5     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     Murnaghan FD, 1944, P NATL ACAD SCI USA, V30, P244, DOI 10.1073/pnas.30.9.244     Wigner E, 1934, PHYS REV, V46, P1002, DOI 10.1103/PhysRev.46.1002     FAIRCLOUGH JPA, UNPUBWANG, Y CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">WANG, Y (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Sun, S. N.</style></author><author><style face="normal" font="default" size="100%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">1ST-PRINCIPLES STUDY OF HYDROGEN ORDERING IN BETA-YH2+X</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">AG</style></keyword><keyword><style  face="normal" font="default" size="100%">alloys</style></keyword><keyword><style  face="normal" font="default" size="100%">EFFECTIVE-PAIR INTERACTIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">METAL-SEMICONDUCTOR TRANSITIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">PDDX</style></keyword><keyword><style  face="normal" font="default" size="100%">PHASE-DIAGRAMS</style></keyword><keyword><style  face="normal" font="default" size="100%">RESISTIVITY</style></keyword><keyword><style  face="normal" font="default" size="100%">STABILITY</style></keyword><keyword><style  face="normal" font="default" size="100%">SYSTEM</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1994</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Mar</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1994NB50700005</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">10</style></number><volume><style face="normal" font="default" size="100%">49</style></volume><pages><style face="normal" font="default" size="100%">6481-6489</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The phase stability is studied for the beta-phase YH2+x system based on first-principles total energy calculations. Our study predicts that the D0(22), ''40'', and D1a structures are stable near x = 0. 25, 0.5, and 0.8, respectively. Using the effective cluster interactions obtained from the first-principles total-energy data, the phase diagram for the D0(22) and ''40'' ordered phases is calculated by the cluster variational method. The calculated order-disorder transition temperature at x = 0.1 for the D0(22) structure is around 280 K, which is consistent with the recent observation of the metal-semiconductor transition near 230-280 K and resistivity anomalies near 200-250 K for the system with x near 0.1 [Daou and Vajda, Phys. Rev. B 45, 10 907 (1992)].&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1994NB50700005</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: NB507Times Cited: 24Cited Reference Count: 43Cited References:      SUN SN, 1993, SURF SCI, V280, P415, DOI 10.1016/0039-6028(93)90694-F     ANDRE G, 1992, PHYS REV B, V46, P8644, DOI 10.1103/PhysRevB.46.8644     ASTA M, 1992, PHYS REV B, V46, P5055, DOI 10.1103/PhysRevB.46.5055     DAOU JN, 1992, PHYS REV B, V45, P10907, DOI 10.1103/PhysRevB.45.10907     WANG Y, 1991, PHYS REV B, V44, P10339, DOI 10.1103/PhysRevB.44.10339     SANCHEZ JM, 1991, PHYS REV B, V44, P5411, DOI 10.1103/PhysRevB.44.5411     LU ZW, 1991, PHYS REV B, V44, P512, DOI 10.1103/PhysRevB.44.512     VAJDA P, 1991, PHYS REV LETT, V66, P3176, DOI 10.1103/PhysRevLett.66.3176     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     BECKER JD, 1991, MATER RES SOC S P, V213, P133     BURGER JP, 1991, J PHYS CHEM SOLIDS, V52, P779, DOI 10.1016/0022-3697(91)90076-C     WEI SH, 1990, PHYS REV B, V41, P8240, DOI 10.1103/PhysRevB.41.8240     VAJDA P, 1990, EUROPHYS LETT, V11, P567, DOI 10.1209/0295-5075/11/6/014     SHINAR J, 1990, PHYS REV LETT, V64, P563, DOI 10.1103/PhysRevLett.64.563     SLUITER M, 1989, PHYS REV B, V40, P11215, DOI 10.1103/PhysRevB.40.11215     WILLE LT, 1989, PHYS REV B, V40, P6931, DOI 10.1103/PhysRevB.40.6931     FERREIRA LG, 1989, PHYS REV B, V40, P3197, DOI 10.1103/PhysRevB.40.3197     BERERA A, 1989, PHYS REV B, V39, P6727, DOI 10.1103/PhysRevB.39.6727     SHINAR J, 1988, PHYS REV B, V37, P2066, DOI 10.1103/PhysRevB.37.2066     WEI SH, 1987, PHYS REV B, V36, P4163, DOI 10.1103/PhysRevB.36.4163     CARLSSON AE, 1987, PHYS REV B, V35, P4858, DOI 10.1103/PhysRevB.35.4858     WOOD DM, 1985, J PHYS A-MATH GEN, V18, P1343, DOI 10.1088/0305-4470/18/9/018     BLASCHKO O, 1984, J LESS-COMMON MET, V100, P307, DOI 10.1016/0022-5088(84)90071-7     BLASCHKO O, 1984, PHYS REV B, V29, P5187, DOI 10.1103/PhysRevB.29.5187     KLAVINS P, 1984, PHYS REV B, V29, P5349, DOI 10.1103/PhysRevB.29.5349     SANCHEZ JM, 1984, PHYSICA A, V128, P334, DOI 10.1016/0378-4371(84)90096-7     CONNOLLY JWD, 1983, PHYS REV B, V27, P5169, DOI 10.1103/PhysRevB.27.5169     FU CL, 1983, PHYS REV B, V28, P5480, DOI 10.1103/PhysRevB.28.5480     SANCHEZ JM, 1980, PHYS REV B, V21, P216, DOI 10.1103/PhysRevB.21.216     ELLIS TE, 1979, PHYS REV LETT, V42, P456, DOI 10.1103/PhysRevLett.42.456     SANCHEZ JM, 1978, PHYS REV B, V17, P2926, DOI 10.1103/PhysRevB.17.2926     KIKUCHI R, 1977, J PHYSIQUE, V38, P307, DOI 10.1051/jphyscol:1977761     ANDERSON OL, 1966, J PHYS CHEM SOLIDS, V27, P547, DOI 10.1016/0022-3697(66)90199-5     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     PEBLER A, 1962, J PHYS CHEM-US, V66, P148, DOI 10.1021/j100807a033     HIJMANS J, 1955, PHYSICA, V21, P485     HIJMANS J, 1955, PHYSICA, V21, P471     BARKER JA, 1953, PROC R SOC LON SER-A, V216, P45, DOI 10.1098/rspa.1953.0005     KIKUCHI R, 1951, PHYS REV, V81, P988, DOI 10.1103/PhysRev.81.988     Murnaghan FD, 1944, P NATL ACAD SCI USA, V30, P244, DOI 10.1073/pnas.30.9.244     Wigner E, 1934, PHYS REV, V46, P1002, DOI 10.1103/PhysRev.46.1002     WANG YK, UNPUBSUN, SN WANG, Y CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">SUN, SN (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Mercer, J. L.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">TIGHT-BINDING MODEL WITH INTRA-ATOMIC MATRIX-ELEMENTS</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">BOND</style></keyword><keyword><style  face="normal" font="default" size="100%">CLUSTERS</style></keyword><keyword><style  face="normal" font="default" size="100%">COVALENT</style></keyword><keyword><style  face="normal" font="default" size="100%">MOLECULAR-DYNAMICS</style></keyword><keyword><style  face="normal" font="default" size="100%">SEMICONDUCTORS</style></keyword><keyword><style  face="normal" font="default" size="100%">SI</style></keyword><keyword><style  face="normal" font="default" size="100%">Silicon</style></keyword><keyword><style  face="normal" font="default" size="100%">SIMULATION</style></keyword><keyword><style  face="normal" font="default" size="100%">SURFACES</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1994</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Mar</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1994NG11600080</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">12</style></number><volume><style face="normal" font="default" size="100%">49</style></volume><pages><style face="normal" font="default" size="100%">8506-8509</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We present a tight-binding model for silicon which incorporates two-center intra-atomic parameters. The model is fitted to density-functional theory band structures for silicon in the diamond structure over a number of volumes. It is shown that with only a two-center, orthogonal basis, reasonable total energies can be obtained for many different structures. Thus it eliminates the need to use structure-dependent terms in the total-energy model.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Note</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1994NG11600080</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: NG116Times Cited: 49Cited Reference Count: 31Cited References:      MERCER JL, 1993, PHYS REV B, V47, P9366, DOI 10.1103/PhysRevB.47.9366     SIGQALAS M, 1993, MATERIALS THEORY MOD, V291, P27     BOYER LL, 1991, PHYS REV LETT, V67, P715, DOI 10.1103/PhysRevLett.67.715     SAWADA S, 1990, VACUUM, V41, P612, DOI 10.1016/0042-207X(90)90432-X     SANKEY OF, 1989, PHYS REV B, V40, P3979, DOI 10.1103/PhysRevB.40.3979     WANG CZ, 1989, PHYS REV B, V40, P3390, DOI 10.1103/PhysRevB.40.3390     GOODWIN L, 1989, EUROPHYS LETT, V9, P701, DOI 10.1209/0295-5075/9/7/015     WANG CZ, 1989, PHYS REV B, V39, P8586, DOI 10.1103/PhysRevB.39.8586     TOMANEK D, 1989, PHYS REV B, V39, P5361, DOI 10.1103/PhysRevB.39.5361     KHAN FS, 1989, PHYS REV B, V39, P3688, DOI 10.1103/PhysRevB.39.3688     CHADI DJ, 1989, ATOMISTIC SIMULATION     FOULKES WMC, 1989, PHYS REV B, V39, P12520, DOI 10.1103/PhysRevB.39.12520     SUTTON AP, 1988, J PHYS C SOLID STATE, V21, P35, DOI 10.1088/0022-3719/21/1/007     ALLEN PB, 1987, J PHYS CHEM-US, V91, P4964, DOI 10.1021/j100303a015     ALERHAND OL, 1987, PHYS REV LETT, V59, P657, DOI 10.1103/PhysRevLett.59.657     TOMANEK D, 1987, PHYS REV B, V36, P1208, DOI 10.1103/PhysRevB.36.1208     ALERHAND OL, 1987, PHYS REV B, V35, P5533, DOI 10.1103/PhysRevB.35.5533     QIAN GX, 1987, PHYS REV B, V35, P1288, DOI 10.1103/PhysRevB.35.1288     VANSCHILFGAARDE M, 1986, PHYS REV B, V33, P2653, DOI 10.1103/PhysRevB.33.2653     NEILSEN OH, 1985, PHYS REV B, V32, P3792     CHADI DJ, 1984, PHYS REV B, V29, P785, DOI 10.1103/PhysRevB.29.785     YIN MT, 1984, PHYS REV B, V30, P1773, DOI 10.1103/PhysRevB.30.1773     YIN MT, 1982, PHYS REV B, V26, P3259, DOI 10.1103/PhysRevB.26.3259     BULLETT DW, 1980, SOLID STATE PHYSICS, V35     KELLY MJ, 1980, SOLID STATE PHYSICS, V35     CHADI DJ, 1979, J VAC SCI TECHNOL, V16, P1290, DOI 10.1116/1.570143     CHADI DJ, 1979, PHYS REV B, V19, P2074, DOI 10.1103/PhysRevB.19.2074     CHADI DJ, 1977, PHYS REV B, V16, P790, DOI 10.1103/PhysRevB.16.790     SLATER JC, 1954, PHYS REV, V94, P1498, DOI 10.1103/PhysRev.94.1498     BISWAS R, COMMUNICATION     CHADI DJ, COMMUNICATIONMERCER, JL CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332.MERCER, JL (reprint author), SANDIA NATL LABS,LIVERMORE,CA 94551, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wei, S. Q.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">PHONON DISPERSIONS OF SILICON AND GERMANIUM FROM 1ST-PRINCIPLES CALCULATIONS</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ABINITIO CALCULATION</style></keyword><keyword><style  face="normal" font="default" size="100%">FORCE-CONSTANTS</style></keyword><keyword><style  face="normal" font="default" size="100%">LATTICE-DYNAMICS</style></keyword><keyword><style  face="normal" font="default" size="100%">SI</style></keyword><keyword><style  face="normal" font="default" size="100%">SOLIDS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1994</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jul</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1994PA18700023</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">4</style></number><volume><style face="normal" font="default" size="100%">50</style></volume><pages><style face="normal" font="default" size="100%">2221-2226</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We present the calculation of the full phonon spectrum for silicon and germanium with the pseudopotential method and the local-density approximation without using linear-response theory. The interplanar-force constants for three high-symmetry orientations [(100), (110), and (111)] are evaluated by supercell calculations using the Hellmann-Feynman theorem. By considering the symmetry of the crystal, three-dimensional interatomic-force-constant matrices are determined by a least-squares fit. Interactions up to the eighth nearest neighbors are included. The dynamical matrix, which is the Fourier transform of the force constant matrix, is hence constructed and diagonalized for any arbitrary wave vector in the Brillouin zone, yielding the phonon dispersion. In this paper we will present the calculation details and discuss various aspects of convergence. Phonon dispersions of Si and Ge calculated are in excellent agreement with experiments.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1994PA18700023</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: PA187Times Cited: 28Cited Reference Count: 27Cited References:      WEI SQ, 1992, PHYS REV B, V46, P12411, DOI 10.1103/PhysRevB.46.12411     WEI SQ, 1992, PHYS REV LETT, V69, P2799, DOI 10.1103/PhysRevLett.69.2799     QUONG AA, 1992, PHYS REV B, V46, P10734, DOI 10.1103/PhysRevB.46.10734     GIANNOZZI P, 1991, PHYS REV B, V43, P7231, DOI 10.1103/PhysRevB.43.7231     BARONI S, 1990, PHYS REV LETT, V65, P84, DOI 10.1103/PhysRevLett.65.84     FASCOLINO A, 1990, PHYS REV B, V41, P8302     TROULLIER N, 1990, PHYS REV B, V43, P1993     MAZUR A, 1989, PHYS REV B, V39, P5261, DOI 10.1103/PhysRevB.39.5261     SRIVASTAVA GP, 1988, J PHYS C SOLID STATE, V21, P5087, DOI 10.1088/0022-3719/21/29/007     BARONI S, 1987, PHYS REV LETT, V58, P1861, DOI 10.1103/PhysRevLett.58.1861     DEVREESE JT, 1985, ELECTRONIC STRUCTURE     KUNC K, 1985, PHYS REV B, V32, P2010, DOI 10.1103/PhysRevB.32.2010     BRUESCH P, 1982, PHONON THEORY EXPT     KUNC K, 1982, PHYS REV LETT, V48, P406, DOI 10.1103/PhysRevLett.48.406     YIN MT, 1982, PHYS REV B, V25, P4317, DOI 10.1103/PhysRevB.25.4317     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     YIN MT, 1980, PHYS REV LETT, V45, P1004, DOI 10.1103/PhysRevLett.45.1004     IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009     ASHCROFT NW, 1976, SOLID STATE PHYS, P421     SHAM LJ, 1974, DYNAMICAL PROPERTIES, P301     SINHA SK, 1973, CRC CRIT R SOLID ST, V3, P273     NILSSON G, 1972, PHYS REV B, V6, P3777, DOI 10.1103/PhysRevB.6.3777     SLATER JC, 1972, J CHEM PHYS, V57, P2389, DOI 10.1063/1.1678599     DOLLING G, 1963, INELASTIC SCATTERING, V2, P37     HERMAN F, 1959, J PHYS CHEM SOLIDS, V8, P405, DOI 10.1016/0022-3697(59)90376-2     Feynman RP, 1939, PHYS REV, V56, P340, DOI 10.1103/PhysRev.56.340WEI, SQ CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">WEI, SQ (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wei, S. Q.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">FIRST-PRINCIPLES DETERMINATION OF EQUILIBRIUM CRYSTAL SHAPES FOR METALS AT T=0</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">FCC METALS</style></keyword><keyword><style  face="normal" font="default" size="100%">FORMS</style></keyword><keyword><style  face="normal" font="default" size="100%">GRAPHITE</style></keyword><keyword><style  face="normal" font="default" size="100%">Indium</style></keyword><keyword><style  face="normal" font="default" size="100%">LEAD</style></keyword><keyword><style  face="normal" font="default" size="100%">RECONSTRUCTION</style></keyword><keyword><style  face="normal" font="default" size="100%">relaxation</style></keyword><keyword><style  face="normal" font="default" size="100%">ROUGHENING TRANSITION</style></keyword><keyword><style  face="normal" font="default" size="100%">STABILITY</style></keyword><keyword><style  face="normal" font="default" size="100%">SURFACE ENERGIES</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1994</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Aug</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1994PD75300072</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">7</style></number><volume><style face="normal" font="default" size="100%">50</style></volume><pages><style face="normal" font="default" size="100%">4859-4862</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We propose a simple method to evaluate the energies of ideal metal surfaces as a function of orientation based on cluster energy expansion. By symmetry only clusters with even-number corners will be present. It is found that the energy expansion converges rapidly and in most cases can be truncated at the pair interaction level. The parameters can be determined from a limited number of low-index surface energies obtained from first-principles calculations. The equilibrium crystal shape at T = O is then predicted and the step energy on major facets is derived for some fee metals.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1994PD75300072</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: PD753Times Cited: 24Cited Reference Count: 28Cited References:      RODACH T, 1993, SURF SCI, V286, P66, DOI 10.1016/0039-6028(93)90556-Y     EAGLESHAM DJ, 1993, PHYS REV LETT, V70, P1643, DOI 10.1103/PhysRevLett.70.1643     ASTA M, 1992, PHYS REV B, V46, P5055, DOI 10.1103/PhysRevB.46.5055     METHFESSEL M, 1992, PHYS REV B, V46, P4816, DOI 10.1103/PhysRevB.46.4816     BONZEL HP, 1991, SURF SCI, V259, P314, DOI 10.1016/0039-6028(91)90561-6     SINNOTT SB, 1991, PHYS REV B, V44, P8927, DOI 10.1103/PhysRevB.44.8927     LU ZW, 1991, PHYS REV B, V44, P512, DOI 10.1103/PhysRevB.44.512     TAKEUCHI N, 1991, PHYS REV B, V43, P13899, DOI 10.1103/PhysRevB.43.13899     TAKEUCHI N, 1991, PHYS REV B, V43, P14363, DOI 10.1103/PhysRevB.43.14363     MANSFIELD M, 1991, PHYS REV B, V43, P8829, DOI 10.1103/PhysRevB.43.8829     WOLF D, 1990, SURF SCI, V226, P389, DOI 10.1016/0039-6028(90)90502-Y     METOIS JJ, 1989, J MICROSC SPECT ELEC, V14, P343     METOIS JJ, 1989, ULTRAMICROSCOPY, V31, P73, DOI 10.1016/0304-3991(89)90036-3     WORTIS M, 1988, CHEM PHYSICS SOLID S, V7, P367     HO KM, 1987, PHYS REV LETT, V59, P1833, DOI 10.1103/PhysRevLett.59.1833     HEYRAUD JC, 1987, J CRYST GROWTH, V82, P269, DOI 10.1016/0022-0248(87)90313-7     METOIS JJ, 1987, SURF SCI, V180, P647, DOI 10.1016/0039-6028(87)90231-7     KERN R, 1987, MORPHOLOGY CRYSTALS, P77     HEYRAUD JC, 1986, SURF SCI, V177, P213, DOI 10.1016/0039-6028(86)90268-2     SANCHEZ JM, 1984, PHYSICA A, V128, P334, DOI 10.1016/0378-4371(84)90096-7     HEYRAUD JC, 1983, SURF SCI, V128, P334, DOI 10.1016/S0039-6028(83)80036-3     HEYRAUD JC, 1980, ACTA METALL MATER, V28, P1789, DOI 10.1016/0001-6160(80)90032-2     MACKENZIE JK, 1962, J PHYS CHEM SOLIDS, V23, P185, DOI 10.1016/0022-3697(62)90001-X     GOMER R, 1953, STRUCTURE PROPERTIES     HERRING C, 1951, PHYS REV, V82, P87, DOI 10.1103/PhysRev.82.87     Wulff G, 1901, Z KRYSTALLOGR MINERA, V34, P449     HO KM, COMMUNICATION     NEEDS RJ, UNPUBWEI, SQ CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">WEI, SQ (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">ENERGETICS AND LATTICE CONTRACTION OF BETA-PHASE YH2+X</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">DIHYDRIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">ELECTRONIC-STRUCTURE</style></keyword><keyword><style  face="normal" font="default" size="100%">METAL-SEMICONDUCTOR TRANSITIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">RESISTIVITY</style></keyword><keyword><style  face="normal" font="default" size="100%">SYSTEM</style></keyword><keyword><style  face="normal" font="default" size="100%">TOTAL-ENERGY</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1994</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Apr</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1994NJ75600079</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">15</style></number><volume><style face="normal" font="default" size="100%">49</style></volume><pages><style face="normal" font="default" size="100%">10731-10734</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The cubic YH2+x system with an extended hydrogen composition is studied using the pseudopotential method and the local-density-functional approximation with a plane-wave basis. The study focuses on the beta phase with the metal atoms forming a face-centered-cubic lattice and the octahedral sites partially occupied by hydrogen for 0 &amp;lt; x &amp;lt; 1. The self-consistent total-energy calculation is performed by employing the supercell modeling method. The structural property, in particular, the volume contraction with increasing x, is investigated by analyzing the energy changes for different site occupation. It is found that the lattice contracts mainly to increase the interaction of the additional electron and the metal d potential. In addition, the (420)-plane ordering of the x-excess hydrogen is examined for YH2.25 and is confirmed by energetics studies.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Note</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1994NJ75600079</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: NJ756Times Cited: 15Cited Reference Count: 37Cited References:      WANG Y, 1993, PHYS REV LETT, V71, P1226, DOI 10.1103/PhysRevLett.71.1226     FUKAI Y, 1993, METAL HYDROGEN SYSTE     ANDRE G, 1992, PHYS REV B, V46, P8644, DOI 10.1103/PhysRevB.46.8644     DAOU JN, 1992, PHYS REV B, V45, P10907, DOI 10.1103/PhysRevB.45.10907     WANG Y, 1991, PHYS REV B, V44, P10339, DOI 10.1103/PhysRevB.44.10339     LU ZW, 1991, PHYS REV B, V44, P512, DOI 10.1103/PhysRevB.44.512     VAJDA P, 1991, PHYS REV LETT, V66, P3176, DOI 10.1103/PhysRevLett.66.3176     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     SHINAR J, 1990, PHYS REV LETT, V64, P563, DOI 10.1103/PhysRevLett.64.563     MANCHESTER FD, 1990, METAL HYDROGEN SYSTE     MIN BJ, 1989, PHYS REV B, V40, P7532, DOI 10.1103/PhysRevB.40.7532     SHINAR J, 1988, PHYS REV B, V37, P2066, DOI 10.1103/PhysRevB.37.2066     VAJDA P, 1987, PHYS REV B, V36, P8669, DOI 10.1103/PhysRevB.36.8669     WEI SH, 1987, PHYS REV B, V36, P4163, DOI 10.1103/PhysRevB.36.4163     FU CL, 1983, PHYS REV B, V28, P5480, DOI 10.1103/PhysRevB.28.5480     KULIKOV NI, 1982, J LESS-COMMON MET, V88, P307, DOI 10.1016/0022-5088(82)90238-7     MISEMER DK, 1982, PHYS REV B, V26, P5634, DOI 10.1103/PhysRevB.26.5634     FUJIMORI A, 1981, J PHYS C SOLID STATE, V14, P1427     FUJIMORI A, 1980, PHYS REV B, V22, P3573, DOI 10.1103/PhysRevB.22.3573     GUPTA M, 1980, PHYS REV B, V22, P6074, DOI 10.1103/PhysRevB.22.6074     IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009     KULIKOV I, 1979, Z PHYS CHEM, V117, P113     PETERMAN DJ, 1979, PHYS REV B, V19, P4867, DOI 10.1103/PhysRevB.19.4867     PETERMAN DJ, 1979, PHYS REV B, V20, P5313, DOI 10.1103/PhysRevB.20.5313     BEAUDRY BJ, 1978, HDB PHYSICS CHEM RAR     GUPTA M, 1978, SOLID STATE COMMUN, V27, P1355, DOI 10.1016/0038-1098(78)91571-5     LIBOWITZ GG, 1972, PHYS REV B, V6, P4540, DOI 10.1103/PhysRevB.6.4540     SWITENDICK AC, 1971, INT J QUANTUM CHEM, V5, P459     SWITENDI.AC, 1970, SOLID STATE COMMUN, V8, P1463, DOI 10.1016/0038-1098(70)90720-9     ANDERSON OL, 1966, J PHYS CHEM SOLIDS, V27, P547, DOI 10.1016/0022-3697(66)90199-5     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     MANSMANN M, 1964, J PHYS-PARIS, V25, P454, DOI 10.1051/jphys:01964002505045400     PEBLER A, 1962, J PHYS CHEM-US, V66, P148, DOI 10.1021/j100807a033     Murnaghan FD, 1944, P NATL ACAD SCI USA, V30, P244, DOI 10.1073/pnas.30.9.244     Wigner E, 1934, PHYS REV, V46, P1002, DOI 10.1103/PhysRev.46.1002     SUN SJ, IN PRESS PHYS REV BWANG, Y CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">WANG, Y (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Wei, S. Q.</style></author><author><style face="normal" font="default" size="100%">Vanderbilt, D.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">SHOULD ALL SURFACES BE RECONSTRUCTED - COMMENT</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1993</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jul</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1993LN18500040</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">3</style></number><volume><style face="normal" font="default" size="100%">71</style></volume><pages><style face="normal" font="default" size="100%">461-461</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Note</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1993LN18500040</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: LN185Times Cited: 9Cited Reference Count: 7Cited References:      WOLF D, 1993, PHYS REV LETT, V70, P627, DOI 10.1103/PhysRevLett.70.627     CAMMARATA RC, 1992, SURF SCI, V279, P341, DOI 10.1016/0039-6028(92)90560-S     NEEDS RJ, 1991, SURF SCI, V242, P215, DOI 10.1016/0039-6028(91)90269-X     MANSFIELD M, 1990, J PHYS-CONDENS MAT, V2, P2361, DOI 10.1088/0953-8984/2/10/004     ZANGWILL A, 1988, PHYSICS SURFACES     MULLINS WW, 1963, METAL SURFACES STRUC, P17     SHUTTLEWORTH R, 1950, P PHYS SOC LOND A, V63, P444, DOI 10.1088/0370-1298/63/5/302CHOU, MY WEI, SQ VANDERBILT, DAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">RUTGERS UNIV,DEPT PHYS &amp; ASTRON,PISCATAWAY,NJ 08855.CHOU, MY (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Sun, S. N.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">ASYMMETRIC PHASE-DIAGRAM AND COVERAGE DEPENDENT EFFECTIVE PAIR INTERACTIONS FOR HYDROGEN ON CLOSE-PACKED METAL-SURFACES</style></title><secondary-title><style face="normal" font="default" size="100%">Surface Science</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Surf. Sci.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ADSORPTION</style></keyword><keyword><style  face="normal" font="default" size="100%">BASAL-PLANE</style></keyword><keyword><style  face="normal" font="default" size="100%">CLASSIFICATION</style></keyword><keyword><style  face="normal" font="default" size="100%">CLUSTER-VARIATION METHOD</style></keyword><keyword><style  face="normal" font="default" size="100%">ELECTRON REFLECTION</style></keyword><keyword><style  face="normal" font="default" size="100%">LATTICE-GAS MODEL</style></keyword><keyword><style  face="normal" font="default" size="100%">ORDER-DISORDER TRANSITIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">RUTHENIUM 001</style></keyword><keyword><style  face="normal" font="default" size="100%">SUBSURFACE OCCUPATION</style></keyword><keyword><style  face="normal" font="default" size="100%">YBA2CU3OZ</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1993</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jan</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1993KG60900020</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">3</style></number><volume><style face="normal" font="default" size="100%">280</style></volume><pages><style face="normal" font="default" size="100%">415-429</style></pages><isbn><style face="normal" font="default" size="100%">0039-6028</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The asymmetry in the phase diagram of the H/Ru(001) system is studied by assuming a lattice gas model for the chemisorbed hydrogen and using the cluster variation method. Ground state analysis of the ordered structures shows that the effective pair interaction for the next-nearest neighbors has to be repulsive. We also found that the order-disorder transition temperatures and hence the phase diagram are very sensitive to upsilon3, the ratio of the effective next-nearest to nearest neighbor interactions of H adatoms. The asymmetry in the phase diagram, which cannot be accounted for by the adsorbate relaxation model by Persson [Surf. Sci. 258 (1991) 451], is attributed to the coverage dependence of the effective pair interactions. By assuming a simple piecewise linear dependence of upsilon3 on the chemical potential, we constructed an asymmetric phase diagram which is in excellent agreement with the experimental data. The model studied can be applied to the H/Pd(111) system directly and can be easily generalized for other close-packed metal surfaces.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1993KG60900020</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: KG609Times Cited: 3Cited Reference Count: 51Cited References:      PERSSON BNJ, 1991, SURF SCI, V258, P451, DOI 10.1016/0039-6028(91)90937-N     DUNWEG B, 1991, J CHEM PHYS, V94, P3958     SOKOLOWSKI M, 1991, SURF SCI, V243, P261, DOI 10.1016/0039-6028(91)90364-X     GUNTHER CCA, 1990, PHYS REV B, V42, P10738, DOI 10.1103/PhysRevB.42.10738     AUKRUST T, 1990, PHYS REV B, V41, P8772, DOI 10.1103/PhysRevB.41.8772     EINSTEIN TL, 1990, SURF SCI, V227, P114, DOI 10.1016/0039-6028(90)90398-R     BARTELT NC, 1989, PHYS REV B, V40, P10759, DOI 10.1103/PhysRevB.40.10759     WILLE LT, 1989, PHYS REV B, V40, P6931, DOI 10.1103/PhysRevB.40.6931     FELTER TE, 1989, PHYS REV B, V40, P891, DOI 10.1103/PhysRevB.40.891     BERERA A, 1989, PHYS REV B, V39, P6727, DOI 10.1103/PhysRevB.39.6727     CHOU MY, 1989, PHYS REV B, V39, P5623, DOI 10.1103/PhysRevB.39.5623     DEFONTAINE D, 1989, ALLOY PHASE STABILIT, P177     WILLE LT, 1988, PHYS REV B, V37, P2227, DOI 10.1103/PhysRevB.37.2227     CHRISTMANN K, 1988, SURF SCI REP, V9, P1, DOI 10.1016/0167-5729(88)90009-X     LINDROOS M, 1987, SURF SCI, V192, P421     DEFONTAINE D, 1987, PHYS REV B, V36, P5709, DOI 10.1103/PhysRevB.36.5709     GONIS A, 1987, PHYS REV B, V36, P4630, DOI 10.1103/PhysRevB.36.4630     MACGILLIVRAY IR, 1987, PHYS REV B, V35, P3545, DOI 10.1103/PhysRevB.35.3545     DAW MS, 1987, PHYS REV B, V35, P2128, DOI 10.1103/PhysRevB.35.2128     LINDROOS M, 1987, SURF SCI, V180, P237, DOI 10.1016/0039-6028(87)90046-X     ROELOFS LD, 1986, SURF SCI, V176, P295, DOI 10.1016/0039-6028(86)90177-9     MUSCAT JP, 1986, PHYS REV B, V33, P8136, DOI 10.1103/PhysRevB.33.8136     FELTER TE, 1986, SURF SCI, V171, pL379, DOI 10.1016/0039-6028(86)90548-0     FEULNER P, 1985, SURF SCI, V154, P465, DOI 10.1016/0039-6028(85)90045-7     NAGAI K, 1984, PHYS REV B, V30, P1461, DOI 10.1103/PhysRevB.30.1461     PENKA V, 1984, SURF SCI, V136, P307, DOI 10.1016/0039-6028(84)90614-9     RIKVOLD PA, 1984, PHYS REV B, V29, P6285, DOI 10.1103/PhysRevB.29.6285     SANCHEZ JM, 1984, PHYSICA A, V128, P334, DOI 10.1016/0378-4371(84)90096-7     GLOSLI J, 1983, CAN J PHYS, V61, P1515     RIKVOLD PA, 1983, PHYS REV B, V28, P2686, DOI 10.1103/PhysRevB.28.2686     IMBIHL R, 1982, SURF SCI, V117, P257, DOI 10.1016/0039-6028(82)90506-4     KINZEL W, 1982, SURF SCI, V121, P13, DOI 10.1016/0039-6028(82)90233-3     SANCHEZ JM, 1982, ACTA CRYSTALLOGR A, V38, P214, DOI 10.1107/S0567739482000485     ENGEL T, 1981, SURF SCI, V109, P140, DOI 10.1016/0039-6028(81)90517-3     SCHICK M, 1981, PROG SURF SCI, V11, P245, DOI 10.1016/0079-6816(81)90002-2     SANCHEZ JM, 1980, PHYS REV B, V21, P216, DOI 10.1103/PhysRevB.21.216     CHRISTMANN K, 1979, J CHEM PHYS, V70, P4168, DOI 10.1063/1.438041     DOMANY E, 1978, PHYS REV B, V18, P2209, DOI 10.1103/PhysRevB.18.2209     SANCHEZ JM, 1978, PHYS REV B, V17, P2926, DOI 10.1103/PhysRevB.17.2926     WANG WY, 1978, SURF SCI, V77, P550     DOMANY E, 1977, PHYS REV LETT, V38, P1148, DOI 10.1103/PhysRevLett.38.1148     ALEXANDER S, 1975, PHYS LETT A, V54, P353, DOI 10.1016/0375-9601(75)90766-5     KIKUCHI R, 1974, J CHEM PHYS, V60, P1071, DOI 10.1063/1.1681115     HIJMANS J, 1955, PHYSICA, V21, P485     HIJMANS J, 1955, PHYSICA, V21, P499     HIJMANS J, 1955, PHYSICA, V21, P471     BARKER JA, 1953, PROC R SOC LON SER-A, V216, P45, DOI 10.1098/rspa.1953.0005     HENRY NFM, 1952, INT TABLE CRYSTALLOG, V1     KIKUCHI R, 1951, PHYS REV, V81, P988, DOI 10.1103/PhysRev.81.988     LIFSHITZ EM, 1942, J PHYS MOSCOW, V7, P251     LIFSHITZ EM, 1942, J PHYS MOSCOW, V7, P61SUN, SN CHOU, MYELSEVIER SCIENCE BVAMSTERDAM&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">SUN, SN (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Mercer, J. L.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">ENERGETICS OF THE SI(111) AND GE(111) SURFACES AND THE EFFECT OF STRAIN</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ATOMIC GEOMETRY</style></keyword><keyword><style  face="normal" font="default" size="100%">BONDED CHAIN MODEL</style></keyword><keyword><style  face="normal" font="default" size="100%">GE</style></keyword><keyword><style  face="normal" font="default" size="100%">RECONSTRUCTION</style></keyword><keyword><style  face="normal" font="default" size="100%">SEMICONDUCTOR SURFACES</style></keyword><keyword><style  face="normal" font="default" size="100%">SI</style></keyword><keyword><style  face="normal" font="default" size="100%">SI(001)-(2X1)</style></keyword><keyword><style  face="normal" font="default" size="100%">STATE</style></keyword><keyword><style  face="normal" font="default" size="100%">TRANSMISSION ELECTRON-DIFFRACTION</style></keyword><keyword><style  face="normal" font="default" size="100%">X 1)</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1993</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Aug</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1993LV38500048</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">8</style></number><volume><style face="normal" font="default" size="100%">48</style></volume><pages><style face="normal" font="default" size="100%">5374-5385</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Using tight-binding models, the energies of a number of silicon and germanium (111) surfaces are studied. These include reconstructed surfaces with dimers and stacking faults (DS), simple adatom surfaces such as 2x2 and c(2x8), and more complicated cases with dimers, adatoms, and stacking faults (DAS). For reconstructed surfaces containing adatoms, it is found that a simple correction term dependent on the adatom concentration is needed in the present total-energy model to account for the unusual geometry. Similarities between the silicon and germanium reconstructions are seen and compare well with ab initio results. There are also some differences between silicon and germanium, for example, the DS surfaces are lower in energy than the relaxed (1x1) for silicon, but higher for germanium. Si(111) reconstructs into the DAS structure while Ge(111) goes to the simple adatom c(2x8) surface. The c(2x8), 7x7 DAS, (1x1), and 7x7 DS surface reconstructions of Ge(111) were studied with in-plane strain. For these surfaces, a strain of about 2% was sufficient to make the 7x7 DAS/DS surface lower in energy than the c(2x8)/(1x1) surface. An analysis of the energy per atom showed that the dimer-row and associated first-layer atoms played a major part in the differing energy behavior, in agreement with an earlier proposal. An expansive strain was applied to the 2x2, 7x7 DAS, (1x1), and 7x7 DS surface reconstructions of Si(111). With a strain of about 2.5% the adatom surfaces switched relative energies, while the adatom free surfaces required only about 1.5% strain. As for germanium, the dimer-row and associated atoms were of major importance in the differing energy change.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1993LV38500048</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: LV385Times Cited: 21Cited Reference Count: 42Cited References:      MERCER JL, 1993, PHYS REV B, V47, P9366, DOI 10.1103/PhysRevB.47.9366     TAKEUCHI N, 1992, PHYS REV LETT, V69, P648, DOI 10.1103/PhysRevLett.69.648     BALAMANE H, 1992, PHYS REV B, V46, P2250, DOI 10.1103/PhysRevB.46.2250     BROMMER KD, 1992, PHYS REV LETT, V68, P1355, DOI 10.1103/PhysRevLett.68.1355     STICH I, 1992, PHYS REV LETT, V68, P1351, DOI 10.1103/PhysRevLett.68.1351     KLITSNER T, 1991, PHYS REV LETT, V67, P3800, DOI 10.1103/PhysRevLett.67.3800     TAKEUCHI N, 1991, PHYS REV B, V44, P13611, DOI 10.1103/PhysRevB.44.13611     BATRA IP, 1990, PHYS REV B, V41, P5048, DOI 10.1103/PhysRevB.41.5048     PAYNE MC, 1989, J PHYS-CONDENS MAT, V1, pSB63, DOI 10.1088/0953-8984/1/SB/012     MEADE RD, 1989, PHYS REV B, V40, P3905, DOI 10.1103/PhysRevB.40.3905     JONES RO, 1989, REV MOD PHYS, V61, P689, DOI 10.1103/RevModPhys.61.689     WANG CZ, 1989, PHYS REV B, V39, P8586, DOI 10.1103/PhysRevB.39.8586     BECKER RS, 1989, PHYS REV B, V39, P1633, DOI 10.1103/PhysRevB.39.1633     FEIDENHANSL R, 1988, PHYS REV B, V38, P9715, DOI 10.1103/PhysRevB.38.9715     VANDERBILT D, 1988, STRUCTURE SURFACES, V2, P276     VANDERBILT D, 1987, PHYS REV B, V36, P6209, DOI 10.1103/PhysRevB.36.6209     VANDERBILT D, 1987, PHYS REV LETT, V59, P1456, DOI 10.1103/PhysRevLett.59.1456     QIAN GX, 1987, PHYS REV B, V35, P1288, DOI 10.1103/PhysRevB.35.1288     NORTHRUP JE, 1986, PHYS REV LETT, V57, P154, DOI 10.1103/PhysRevLett.57.154     MCRAE EG, 1986, SURF SCI, V165, P191, DOI 10.1016/0039-6028(86)90669-2     TAKAYANAGI K, 1985, SURF SCI, V164, P367, DOI 10.1016/0039-6028(85)90753-8     DICENZO SB, 1985, PHYS REV B, V31, P2330, DOI 10.1103/PhysRevB.31.2330     GOSSMANN HJ, 1985, PHYS REV LETT, V55, P1106, DOI 10.1103/PhysRevLett.55.1106     TAKAYANAGI K, 1985, J VAC SCI TECHNOL A, V3, P1502, DOI 10.1116/1.573160     CHADI DJ, 1984, PHYS REV B, V29, P785, DOI 10.1103/PhysRevB.29.785     GOSSMANN HJ, 1984, SURF SCI, V138, pL175, DOI 10.1016/0167-2584(84)90372-4     NORTHRUP JE, 1983, PHYS REV B, V27, P6553, DOI 10.1103/PhysRevB.27.6553     SHOJI K, 1983, JPN J APPL PHYS 2, V22, pL200, DOI 10.1143/JJAP.22.L200     NORTHRUP JE, 1982, PHYS REV LETT, V49, P1349, DOI 10.1103/PhysRevLett.49.1349     NORTHRUP JE, 1982, J VAC SCI TECHNOL, V21, P333, DOI 10.1116/1.571774     PANDEY KC, 1982, PHYS REV LETT, V49, P223, DOI 10.1103/PhysRevLett.49.223     YIN MT, 1982, PHYS REV B, V26, P5668, DOI 10.1103/PhysRevB.26.5668     CHADI DJ, 1981, PHYS REV B, V23, P1843, DOI 10.1103/PhysRevB.23.1843     ICHIKAWA T, 1981, SURF SCI, V105, P395, DOI 10.1016/0039-6028(81)90008-X     NORTHRUP JE, 1981, PHYS REV LETT, V47, P1910, DOI 10.1103/PhysRevLett.47.1910     PANDEY KC, 1981, PHYS REV LETT, V47, P1913, DOI 10.1103/PhysRevLett.47.1913     YIN MT, 1981, PHYS REV B, V24, P2303, DOI 10.1103/PhysRevB.24.2303     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     CHADI DJ, 1978, PHYS REV LETT, V41, P1062, DOI 10.1103/PhysRevLett.41.1062     DONOHUE J, 1974, STRUCTURES ELEMENTS     LANDER JJ, 1963, J APPL PHYS, V34, P2298, DOI 10.1063/1.1702734     Feynman RP, 1939, PHYS REV, V56, P340, DOI 10.1103/PhysRev.56.340MERCER, JL CHOU, MYAMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">MERCER, JL (reprint author), GEORGIA INST TECHNOL, SCH PHYS, ATLANTA, GA 30332 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">PEIERLS DISTORTION IN HEXAGONAL YH(3)</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ELECTRONIC-STRUCTURE</style></keyword><keyword><style  face="normal" font="default" size="100%">HYDRIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">hydrogen</style></keyword><keyword><style  face="normal" font="default" size="100%">METAL-SEMICONDUCTOR TRANSITIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">PHASE</style></keyword><keyword><style  face="normal" font="default" size="100%">SYSTEM</style></keyword><keyword><style  face="normal" font="default" size="100%">WAVE</style></keyword><keyword><style  face="normal" font="default" size="100%">YTTRIUM</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1993</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Aug</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1993LU28000028</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">8</style></number><volume><style face="normal" font="default" size="100%">71</style></volume><pages><style face="normal" font="default" size="100%">1226-1229</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;A pseudopotential local-density calculation is performed for YH3 to study the unusual hydrogen displacements previously found in neutron diffraction. These displacements are identified as Peierls distortions associated with (hydrogen) lattice instability in this 3D system. The wave vector of these displacements is close to the vector connecting the electron and hole pockets in the undistorted system. With other electron and hole pockets at GAMMA that still overlap after distortion, the possibility of the existence of an excitonic insulator phase will be discussed.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1993LU28000028</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: LU280Times Cited: 49Cited Reference Count: 27Cited References:      DAOU JN, 1992, PHYS REV B, V45, P10907, DOI 10.1103/PhysRevB.45.10907     BUCHER B, 1991, PHYS REV LETT, V67, P2717, DOI 10.1103/PhysRevLett.67.2717     WANG Y, 1991, PHYS REV B, V44, P10339, DOI 10.1103/PhysRevB.44.10339     VAJDA P, 1991, PHYS REV LETT, V66, P3176, DOI 10.1103/PhysRevLett.66.3176     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     ANDERSON IS, 1990, PHYS REV LETT, V65, P1439, DOI 10.1103/PhysRevLett.65.1439     INUI T, 1990, GROUP THEORY ITS APP, P371     MANCHESTER FD, 1990, METAL HYDROGEN SYSTE     LIU F, 1989, PHYS REV LETT, V63, P1396, DOI 10.1103/PhysRevLett.63.1396     PICKETT WE, 1989, COMPUT PHYS REP, V9, P115, DOI 10.1016/0167-7977(89)90002-6     ANDERSON IS, 1986, PHYS REV LETT, V57, P2822, DOI 10.1103/PhysRevLett.57.2822     BLASCHKO O, 1985, PHYS REV LETT, V55, P2876, DOI 10.1103/PhysRevLett.55.2876     KULIKOV NI, 1985, J LESS-COMMON MET, V107, P111, DOI 10.1016/0022-5088(85)90247-4     FUJIMORI A, 1984, J PHYS C SOLID STATE, V17, P2869, DOI 10.1088/0022-3719/17/16/006     FUJIMORI A, 1984, J PHYS C SOLID STATE, V17, P341, DOI 10.1088/0022-3719/17/2/021     FU CL, 1983, PHYS REV B, V28, P5480, DOI 10.1103/PhysRevB.28.5480     BRUCE AD, 1981, STRUCTURAL PHASE TRA     SWITENDICK AC, 1978, ADV CHEM SER, V167, P264     KOPAEV YV, 1975, T FIAN SSSR, V86, P3     CHAN SK, 1973, J PHYS F MET PHYS, V3, P795, DOI 10.1088/0305-4608/3/4/022     MIRON NF, 1972, SOV PHYS-CRYSTALLOGR, V17, P342     HALPERIN BI, 1968, SOLID STATE PHYS, V21, P116     KELDYSH LV, 1965, FIZ TVERD TELA+, V6, P2219     MANSMANN M, 1964, J PHYS-PARIS, V25, P454, DOI 10.1051/jphys:01964002505045400     PEBLER A, 1962, J PHYS CHEM-US, V66, P148, DOI 10.1021/j100807a033     PEIERLS RE, 1955, QUANTUM THEORY SOLID, P108     SWITENDICK AC, UNPUBWANG, Y CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">WANG, Y (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Mercer, J. L.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">TIGHT-BINDING TOTAL ENERGY MODELS FOR SILICON AND GERMANIUM</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">BOND LENGTH</style></keyword><keyword><style  face="normal" font="default" size="100%">BULK PHASES</style></keyword><keyword><style  face="normal" font="default" size="100%">CLUSTERS</style></keyword><keyword><style  face="normal" font="default" size="100%">COVALENT</style></keyword><keyword><style  face="normal" font="default" size="100%">GROUND-STATE</style></keyword><keyword><style  face="normal" font="default" size="100%">INTERATOMIC FORCE-FIELDS</style></keyword><keyword><style  face="normal" font="default" size="100%">MOLECULAR-DYNAMICS</style></keyword><keyword><style  face="normal" font="default" size="100%">SI</style></keyword><keyword><style  face="normal" font="default" size="100%">STRUCTURAL-PROPERTIES</style></keyword><keyword><style  face="normal" font="default" size="100%">SURFACES</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1993</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Apr</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1993KZ50800025</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">15</style></number><volume><style face="normal" font="default" size="100%">47</style></volume><pages><style face="normal" font="default" size="100%">9366-9376</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;By accurately fitting tight-binding parameters to ab initio band structures from 14 different tetrahedral volumes, tight-binding parametric formulas have been developed for silicon and germanium. The distance dependences for these orthogonal, nearest-neighbor parameters range from r-2.5 to r-3.3. Repulsive potentials are added in order to reproduce the total energies for a number of bulk structures. It is found that the repulsive potential needed has the simple form of a pairwise interaction multiplied by a structure-dependent constant. Transferability is shown with good bulk and cluster results.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1993KZ50800025</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: KZ508Times Cited: 47Cited Reference Count: 70Cited References:      BALAMANE H, 1992, PHYS REV B, V46, P2250, DOI 10.1103/PhysRevB.46.2250     BROMMER KD, 1992, PHYS REV LETT, V68, P1355, DOI 10.1103/PhysRevLett.68.1355     DIXON DA, 1992, CHEM PHYS LETT, V188, P560, DOI 10.1016/0009-2614(92)80866-A     BOYER LL, 1991, PHYS REV LETT, V67, P715, DOI 10.1103/PhysRevLett.67.715     KOHYAMA M, 1991, J PHYS-CONDENS MAT, V3, P2193, DOI 10.1088/0953-8984/3/13/022     WANG CZ, 1991, PHYS REV LETT, V66, P189, DOI 10.1103/PhysRevLett.66.189     BOLDING BC, 1990, PHYS REV B, V41, P10568, DOI 10.1103/PhysRevB.41.10568     CHELIKOWSKY JR, 1990, PHYS REV B, V41, P5735, DOI 10.1103/PhysRevB.41.5735     SAWADA S, 1990, VACUUM, V41, P612, DOI 10.1016/0042-207X(90)90432-X     ANTONELLI A, 1989, PHYS REV B, V40, P10643, DOI 10.1103/PhysRevB.40.10643     CHELIKOWSKY JR, 1989, PHYS REV LETT, V63, P1653, DOI 10.1103/PhysRevLett.63.1653     WANG CZ, 1989, PHYS REV B, V40, P3390, DOI 10.1103/PhysRevB.40.3390     GOODWIN L, 1989, EUROPHYS LETT, V9, P701, DOI 10.1209/0295-5075/9/7/015     LUEDTKE WD, 1989, PHYS REV B, V40, P1164, DOI 10.1103/PhysRevB.40.1164     WANG CZ, 1989, PHYS REV B, V39, P8586, DOI 10.1103/PhysRevB.39.8586     TERSOFF J, 1989, PHYS REV B, V39, P5566, DOI 10.1103/PhysRevB.39.5566     TOMANEK D, 1989, PHYS REV B, V39, P5361, DOI 10.1103/PhysRevB.39.5361     KHAN FS, 1989, PHYS REV B, V39, P3688, DOI 10.1103/PhysRevB.39.3688     CHELIKOWSKY JR, 1989, PHYS REV LETT, V62, P292, DOI 10.1103/PhysRevLett.62.292     MISTRIOTIS AD, 1989, PHYS REV B, V39, P1212, DOI 10.1103/PhysRevB.39.1212     HARRISON WA, 1989, ELECTRONIC STRUCTURE     ISLAM MS, 1988, CHEM PHYS LETT, V153, P496, DOI 10.1016/0009-2614(88)85249-7     TERSOFF J, 1988, PHYS REV B, V38, P9902, DOI 10.1103/PhysRevB.38.9902     TERSOFF J, 1988, PHYS REV B, V37, P6991, DOI 10.1103/PhysRevB.37.6991     BISWAS R, 1987, PHYS REV B, V36, P6434, DOI 10.1103/PhysRevB.36.6434     ALERHAND OL, 1987, PHYS REV LETT, V59, P657, DOI 10.1103/PhysRevLett.59.657     TOMANEK D, 1987, PHYS REV B, V36, P1208, DOI 10.1103/PhysRevB.36.1208     ALERHAND OL, 1987, PHYS REV B, V35, P5533, DOI 10.1103/PhysRevB.35.5533     QIAN GX, 1987, PHYS REV B, V35, P1288, DOI 10.1103/PhysRevB.35.1288     ALLEN PB, 1986, PHYS REV B, V34, P859, DOI 10.1103/PhysRevB.34.859     TERSOFF J, 1986, PHYS REV LETT, V56, P632, DOI 10.1103/PhysRevLett.56.632     PAPACONSTANTOPO.DA, 1986, HDB BAND STRUCTURE E     BISWAS R, 1985, PHYS REV LETT, V55, P2001, DOI 10.1103/PhysRevLett.55.2001     CAR R, 1985, PHYS REV LETT, V54, P360, DOI 10.1103/PhysRevLett.54.360     JONES RO, 1985, PHYS REV A, V32, P2589, DOI 10.1103/PhysRevA.32.2589     NEILSEN OH, 1985, PHYS REV B, V32, P3792     RAGHAVACHARI K, 1985, PHYS REV LETT, V55, P2853, DOI 10.1103/PhysRevLett.55.2853     RAGHAVACHARI K, 1985, J CHEM PHYS, V83, P3520, DOI 10.1063/1.449157     STILLINGER FH, 1985, PHYS REV B, V31, P5262, DOI 10.1103/PhysRevB.31.5262     CHADI DJ, 1984, PHYS REV B, V29, P785, DOI 10.1103/PhysRevB.29.785     PACCHIONI G, 1984, CHEM PHYS LETT, V107, P70, DOI 10.1016/0009-2614(84)85358-0     YIN MT, 1984, PHYS REV B, V30, P1773, DOI 10.1103/PhysRevB.30.1773     NORTHRUP JE, 1983, PHYS REV A, V28, P1945, DOI 10.1103/PhysRevA.28.1945     NORTHRUP JE, 1983, CHEM PHYS LETT, V102, P440, DOI 10.1016/0009-2614(83)87441-7     ROBERTSON J, 1983, PHILOS MAG B, V47, pL33     BACHELET GB, 1982, PHYS REV B, V26, P4199, DOI 10.1103/PhysRevB.26.4199     YIN MT, 1982, PHYS REV B, V26, P3259, DOI 10.1103/PhysRevB.26.3259     YIN MT, 1982, PHYS REV B, V26, P5668, DOI 10.1103/PhysRevB.26.5668     HARRISON WA, 1981, PHYS REV B, V24, P5835, DOI 10.1103/PhysRevB.24.5835     MATTHEISS LF, 1981, PHYS REV B, V23, P5384, DOI 10.1103/PhysRevB.23.5384     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     LOUIE SG, 1980, PHYS REV B, V22, P1933, DOI 10.1103/PhysRevB.22.1933     PAPACONSTANTOPOULOS DA, 1980, PHYS REV B, V22, P2903, DOI 10.1103/PhysRevB.22.2903     CHADI DJ, 1979, J VAC SCI TECHNOL, V16, P1290, DOI 10.1116/1.570143     CHADI DJ, 1979, PHYS REV B, V19, P2074, DOI 10.1103/PhysRevB.19.2074     FROYEN S, 1979, PHYS REV B, V20, P2420, DOI 10.1103/PhysRevB.20.2420     CHADI DJ, 1977, PHYS REV B, V16, P790, DOI 10.1103/PhysRevB.16.790     PANDEY KC, 1976, PHYS REV B, V13, P750, DOI 10.1103/PhysRevB.13.750     CHADI DJ, 1975, PHYS STATUS SOLIDI B, V68, P405, DOI 10.1002/pssb.2220680140     CHATILLON C, 1975, CR ACAD SCI C CHIM, V280, P1505     NILSSON G, 1971, PHYS REV B, V3, P364, DOI 10.1103/PhysRevB.3.364     KANT A, 1966, J CHEM PHYS, V44, P2450, DOI 10.1063/1.1727063     KANT A, 1966, J CHEM PHYS, V45, P822, DOI 10.1063/1.1727688     DOLLING G, 1963, INELASTIC SCATTERING, V2, P249     JAMIESON JC, 1963, SCIENCE, V139, P762, DOI 10.1126/science.139.3556.762     SLATER JC, 1954, PHYS REV, V94, P1498, DOI 10.1103/PhysRev.94.1498     Feynman RP, 1939, PHYS REV, V56, P340, DOI 10.1103/PhysRev.56.340     Wigner E, 1934, PHYS REV, V46, P1002, DOI 10.1103/PhysRev.46.1002     BISWAS R, COMMUNICATION     PAPACONSTANTOPO.DA, COMMUNICATIONMERCER, JL CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">MERCER, JL (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">THEORETICAL-STUDY OF THE BINDING-PROPERTIES AND ELECTRONIC-STRUCTURE OF HYDROGEN IN YTTRIUM</style></title><secondary-title><style face="normal" font="default" size="100%">Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &amp; Chemical Physics</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Z. Phys. Chemie-Int. J. Res. Phys. Chem. Chem. Phys.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">BINDING OF H IN METALS</style></keyword><keyword><style  face="normal" font="default" size="100%">CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">ELECTRONIC STRUCTURE</style></keyword><keyword><style  face="normal" font="default" size="100%">LOCAL DENSITY</style></keyword><keyword><style  face="normal" font="default" size="100%">Y-HYDRIDES</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1993</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1993NB57600005</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">181</style></volume><pages><style face="normal" font="default" size="100%">39-42</style></pages><isbn><style face="normal" font="default" size="100%">0942-9352</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The structural and electronic properties of hydrogen in yttrium are studied using the pseudopotential method within the local-density-functional approximation (LDA). Different concentration regions are considered for the alpha and beta phases. The binding energies associated with different interstitial sites are evaluated as well as the diffusion energy barrier and local vibrational modes. It is found that the occupation of the tetrahedral site is energetically more favorable than that of the octahedral site in the alpha phase. The calculated vibrational frequency is in excellent agreement with the value observed in neutron scattering experiments. Possibility of pairing is also examined from the consideration of energetics.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article; Proceedings Paper</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1993NB57600005</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: NB576Times Cited: 1Cited Reference Count: 11Cited References:      WANG Y, 1991, PHYS REV B, V44, P10339, DOI 10.1103/PhysRevB.44.10339     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     KOUDOU C, 1990, PHYS REV LETT, V64, P1474, DOI 10.1103/PhysRevLett.64.1474     MIN BJ, 1989, PHYS REV B, V40, P7532, DOI 10.1103/PhysRevB.40.7532     LIU F, 1989, PHYS REV LETT, V63, P1396, DOI 10.1103/PhysRevLett.63.1396     PICKETT WE, 1989, COMPUT PHYS REP, V9, P115, DOI 10.1016/0167-7977(89)90002-6     BONNET JE, 1987, J LESS-COMMON MET, V129, P287, DOI 10.1016/0022-5088(87)90063-4     LICHTY L, 1987, J LESS-COMMON MET, V129, P31, DOI 10.1016/0022-5088(87)90030-0     WEAVER JH, 1985, PHYS REV B, V32, P3562, DOI 10.1103/PhysRevB.32.3562     KATAMIAN D, 1981, PHYS REV B, V23, P624     MANSMANN M, 1964, J PHYS-PARIS, V25, P454, DOI 10.1051/jphys:01964002505045400WANG, Y CHOU, MY3rd International Symposium on Metal-Hydrogen Systems: Fundamentals and ApplicationsJUN 08-12, 1992UPPSALA, SWEDENR OLDENBOURG VERLAGMUNICH 80Part 1-2&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">WANG, Y (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wei, S. Q.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">ABINITIO CALCULATION OF FORCE-CONSTANTS AND FULL PHONON DISPERSIONS</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">GERMANIUM</style></keyword><keyword><style  face="normal" font="default" size="100%">LATTICE-DYNAMICS</style></keyword><keyword><style  face="normal" font="default" size="100%">SI</style></keyword><keyword><style  face="normal" font="default" size="100%">SOLIDS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1992</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Nov</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1992JX24500017</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">19</style></number><volume><style face="normal" font="default" size="100%">69</style></volume><pages><style face="normal" font="default" size="100%">2799-2802</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We present a method to calculate the full phonon spectrum using the local-density approximation and Hellmann-Feynman forces. By a limited number of supercell calculations of the planar force constants, the interatomic force constant matrices are determined. One can then construct the dynamical matrix for any arbitrary wave vector in the Brillouin zone. We describe in detail the procedure for elements in the diamond structure and derive the phonon dispersion curves for Si. The anharmonic effects can also be studied by the present method.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1992JX24500017</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: JX245Times Cited: 91Cited Reference Count: 25Cited References:      MOLINARI E, 1992, PHYS REV B, V45, P4280, DOI 10.1103/PhysRevB.45.4280     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     BARONI S, 1990, PHYS REV LETT, V65, P84, DOI 10.1103/PhysRevLett.65.84     FASCOLINO A, 1990, PHYS REV B, V41, P8302     MAZUR A, 1989, PHYS REV B, V39, P5261, DOI 10.1103/PhysRevB.39.5261     SRIVASTAVA GP, 1988, J PHYS C SOLID STATE, V21, P5087, DOI 10.1088/0022-3719/21/29/007     BARONI S, 1987, PHYS REV LETT, V58, P1861, DOI 10.1103/PhysRevLett.58.1861     DEVREESE JT, 1985, ELECTRONIC STRUCTURE     KUNC K, 1985, PHYS REV B, V32, P2010, DOI 10.1103/PhysRevB.32.2010     BRUESCH P, 1982, PHONON THEORY EXPT     KUNC K, 1982, PHYS REV LETT, V8, P406     YIN MT, 1982, PHYS REV B, V25, P4317, DOI 10.1103/PhysRevB.25.4317     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     YIN MT, 1980, PHYS REV LETT, V45, P1004, DOI 10.1103/PhysRevLett.45.1004     IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009     ASHCROFT NW, 1976, SOLID STATE PHYS, P421     SHAM LJ, 1974, DYNAMICAL PROPERTIES, P301     SINHA SK, 1973, CRC CRIT R SOLID ST, V3, P273     NILSSON G, 1972, PHYS REV B, V6, P3777, DOI 10.1103/PhysRevB.6.3777     SLATER JC, 1972, J CHEM PHYS, V57, P2389, DOI 10.1063/1.1678599     DOLLING G, 1963, INELASTIC SCATTERING, V2, P37     HERMAN F, 1959, J PHYS CHEM SOLIDS, V8, P405, DOI 10.1016/0022-3697(59)90376-2     Feynman RP, 1939, PHYS REV, V56, P340, DOI 10.1103/PhysRev.56.340     QUONG AA, UNPUBWEI, SQ CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">WEI, SQ (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">PSEUDOPOTENTIAL PLANE-WAVE CALCULATION OF THE STRUCTURAL-PROPERTIES OF YTTRIUM</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">FORMALISM</style></keyword><keyword><style  face="normal" font="default" size="100%">STATE</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1991</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Nov</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1991GP26800062</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">18</style></number><volume><style face="normal" font="default" size="100%">44</style></volume><pages><style face="normal" font="default" size="100%">10339-10342</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The structural properties of hexagonal-close-packed yttrium are studied by using the plane-wave basis within the pseudopotential method and local-density-functional approximation. By employing a &quot;soft&quot; pseudopotential proposed by Troullier and Martins, satisfactory convergence is achieved with a plane-wave energy cutoff of 30-40 Ry for this early-transition-metal element. The overall results for the structural properties are in good agreement with experiment. It is found that the charge overlap between core and valence electrons has a substantial effect on the accuracy of the calculated structural properties. Two different calculations are performed with and without the outer-core 4p orbital included as a valence state. In addition, as found in some other local-density calculations, the uncertainty in the results due to different exchange-correlation energy functionals may not be negligible in transition metals.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Note</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1991GP26800062</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: GP268Times Cited: 12Cited Reference Count: 22Cited References:      LAASONEN K, 1991, PHYS REV B, V43, P6796, DOI 10.1103/PhysRevB.43.6796     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     RAPPE AM, 1990, PHYS REV B, V41, P1227, DOI 10.1103/PhysRevB.41.1227     MIN BJ, 1989, PHYS REV B, V40, P7532, DOI 10.1103/PhysRevB.40.7532     PICKETT WE, 1989, COMPUT PHYS REP, V9, P115, DOI 10.1016/0167-7977(89)90002-6     LU ZW, 1987, PHYS REV B, V36, P7335, DOI 10.1103/PhysRevB.36.7335     KANG MH, 1987, PHYS REV B, V35, P5457, DOI 10.1103/PhysRevB.35.5457     CHAN CT, 1986, PHYS REV B, V33, P2455, DOI 10.1103/PhysRevB.33.2455     CHOU MY, 1983, PHYS REV B, V28, P4179, DOI 10.1103/PhysRevB.28.4179     FU CL, 1983, PHYS REV B, V28, P5480, DOI 10.1103/PhysRevB.28.5480     BACHELET GB, 1982, PHYS REV B, V25, P2103, DOI 10.1103/PhysRevB.25.2103     LOUIE SG, 1982, PHYS REV B, V26, P1738, DOI 10.1103/PhysRevB.26.1738     KLEINMAN L, 1980, PHYS REV B, V21, P2630, DOI 10.1103/PhysRevB.21.2630     LOUIE SG, 1979, PHYS REV B, V19, P1774, DOI 10.1103/PhysRevB.19.1774     BEAUDRY BJ, 1978, HDB PHYSICS CHEM RAR     CARTER WJ, 1975, J PHYS CHEM SOLIDS, V36, P741, DOI 10.1016/0022-3697(75)90097-9     HEDIN L, 1971, J PHYS PART C SOLID, V4, P2064, DOI 10.1088/0022-3719/4/14/022     ANDERSON OL, 1966, J PHYS CHEM SOLIDS, V27, P547, DOI 10.1016/0022-3697(66)90199-5     GSCHNEIDNER KA, 1964, SOLID STATE PHYS, V16, P292     Murnaghan FD, 1944, P NATL ACAD SCI USA, V30, P244, DOI 10.1073/pnas.30.9.244     Wigner E, 1934, PHYS REV, V46, P1002, DOI 10.1103/PhysRev.46.1002WANG, Y CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">WANG, Y (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Mercer, J. L.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">TIGHT-BINDING STUDY OF THE ELECTRONIC-STRUCTURE OF AMORPHOUS-SILICON</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">DANGLING BONDS</style></keyword><keyword><style  face="normal" font="default" size="100%">DEFECTS</style></keyword><keyword><style  face="normal" font="default" size="100%">ENERGETICS</style></keyword><keyword><style  face="normal" font="default" size="100%">FLOATING BONDS</style></keyword><keyword><style  face="normal" font="default" size="100%">MOLECULAR-DYNAMICS SIMULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">SI</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1991</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Mar</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1991FC70400060</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">8</style></number><volume><style face="normal" font="default" size="100%">43</style></volume><pages><style face="normal" font="default" size="100%">6768-6771</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;We have performed tight-binding calculations on a model of an amorphous silicon sample generated previously by a molecular-dynamics simulation employing the Stillinger-Weber potential. The sample consists of 588 atoms and contains a high density of floating-bond defects. Two tight-binding calculations are presented, one using the widely accepted Chadi parameters, which include only nearest-neighbor interactions, and the other using the parameters recently proposed by Allen, Broughton, and McMahan (ABM) [Phys. Rev. B 34, 859 (1986)] for a nonorthogonal basis set. Comparison of the densities of states shows similar behavior in the valence band, but the electron density near a defect is less localized with the ABM parameters. It is also found that the projected density of states on the fivefold-coordinated atoms is very close to that on the fourfold-coordinated atoms, while the projected density of states on the threefold-coordinated atoms is distinctly different and has more states in the gap.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Note</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1991FC70400060</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: FC704Times Cited: 17Cited Reference Count: 23Cited References:      BISWAS R, 1989, PHYS REV LETT, V63, P1491, DOI 10.1103/PhysRevLett.63.1491     LUEDTKE WD, 1989, PHYS REV B, V40, P1164, DOI 10.1103/PhysRevB.40.1164     STATHIS JH, 1989, PHYS REV B, V40, P1232, DOI 10.1103/PhysRevB.40.1232     MARTINMORENO L, 1989, PHYS REV B, V39, P3445, DOI 10.1103/PhysRevB.39.3445     FEDDERS PA, 1989, PHYS REV B, V39, P1134, DOI 10.1103/PhysRevB.39.1134     KELIRES PC, 1988, PHYS REV LETT, V61, P562, DOI 10.1103/PhysRevLett.61.562     FEDDERS PA, 1988, PHYS REV B, V37, P8506, DOI 10.1103/PhysRevB.37.8506     STUTZMANN M, 1988, PHYS REV LETT, V60, P1682, DOI 10.1103/PhysRevLett.60.1682     STATHIS JH, 1988, PHYS REV B, V37, P6579, DOI 10.1103/PhysRevB.37.6579     LUEDTKE WD, 1988, PHYS REV B, V37, P4656, DOI 10.1103/PhysRevB.37.4656     BISWAS R, 1987, PHYS REV B, V36, P7437, DOI 10.1103/PhysRevB.36.7437     KLUGE MD, 1987, PHYS REV B, V36, P4234, DOI 10.1103/PhysRevB.36.4234     PANTELIDES ST, 1987, PHYS REV B, V36, P3479, DOI 10.1103/PhysRevB.36.3479     BROUGHTON JQ, 1987, PHYS REV B, V35, P9120, DOI 10.1103/PhysRevB.35.9120     PANTELIDES ST, 1987, PHYS REV LETT, V58, P1344, DOI 10.1103/PhysRevLett.58.1344     FEDDERS PA, 1987, PHYS REV LETT, V58, P1156, DOI 10.1103/PhysRevLett.58.1156     PANTELIDES ST, 1986, PHYS REV LETT, V57, P2979, DOI 10.1103/PhysRevLett.57.2979     ALLEN PB, 1986, PHYS REV B, V34, P859, DOI 10.1103/PhysRevB.34.859     BIEGELSEN DK, 1986, PHYS REV B, V33, P3006, DOI 10.1103/PhysRevB.33.3006     JACKSON WB, 1985, J NON-CRYST SOLIDS, V77-8, P281, DOI 10.1016/0022-3093(85)90657-X     STILLINGER FH, 1985, PHYS REV B, V31, P5262, DOI 10.1103/PhysRevB.31.5262     CHADI DJ, 1979, J VAC SCI TECHNOL, V16, P1290, DOI 10.1116/1.570143     SLATER JC, 1954, PHYS REV, V94, P1498, DOI 10.1103/PhysRev.94.1498MERCER, JL CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">MERCER, JL (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Truong, T. N.</style></author><author><style face="normal" font="default" size="100%">Truhlar, D. G.</style></author><author><style face="normal" font="default" size="100%">Chelikowsky, J. R.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">A NEW ABINITIO POTENTIAL-ENERGY SURFACE FOR H ON RU(0001) AND ITS USE FOR VARIATIONAL TRANSITION-STATE THEORY AND SEMICLASSICAL TUNNELING CALCULATIONS OF THE SURFACE-DIFFUSION OF H AND D</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physical Chemistry</style></secondary-title><alt-title><style face="normal" font="default" size="100%">J. Phys. Chem.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1990</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Mar</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1990CU25100047</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">5</style></number><volume><style face="normal" font="default" size="100%">94</style></volume><pages><style face="normal" font="default" size="100%">1973-1981</style></pages><isbn><style face="normal" font="default" size="100%">0022-3654</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1990CU25100047</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: CU251Times Cited: 10Cited Reference Count: 49Cited References:      TRUONG TN, 1989, SURF SCI, V214, P523, DOI 10.1016/0039-6028(89)90186-6     CHOU MY, 1989, PHYS REV B, V39, P5623, DOI 10.1103/PhysRevB.39.5623     HAUG K, 1989, J CHEM PHYS, V90, P540, DOI 10.1063/1.456505     RICE BM, 1988, J CHEM PHYS, V88, P7221, DOI 10.1063/1.454374     TRUONG TN, 1988, J CHEM PHYS, V88, P6611, DOI 10.1063/1.454449     WAHNSTROM G, 1988, J CHEM PHYS, V88, P2478     BRAND JL, 1988, SURF SCI, V194, P457, DOI 10.1016/0039-6028(88)90864-3     WAHNSTROM G, 1988, J PHYS CHEM-US, V92, P3241     LINDROOS M, 1987, SURF SCI, V192, P421     TRUONG TN, 1987, J PHYS CHEM-US, V91, P6229, DOI 10.1021/j100308a032     MAK CH, 1987, SURF SCI, V191, P108, DOI 10.1016/S0039-6028(87)81051-8     CHOU MY, 1987, PHYS REV LETT, V59, P1737, DOI 10.1103/PhysRevLett.59.1737     MAK CH, 1987, SURF SCI, V188, P312, DOI 10.1016/S0039-6028(87)80160-7     MAK CH, 1987, J CHEM PHYS, V87, P2340, DOI 10.1063/1.453114     MAK CH, 1987, CHEM PHYS LETT, V135, P381, DOI 10.1016/0009-2614(87)85176-X     CHOU MY, 1987, PHYS REV B, V35, P2124, DOI 10.1103/PhysRevB.35.2124     LINDROOS M, 1987, SURF SCI, V180, P237, DOI 10.1016/0039-6028(87)90046-X     VALONE SM, 1986, J CHEM PHYS, V85, P7480, DOI 10.1063/1.451337     CHELIKOWSKY JR, 1986, PHYS REV B, V34, P6656, DOI 10.1103/PhysRevB.34.6656     FEULNER P, 1986, SURF SCI, V173, pL576, DOI 10.1016/0039-6028(86)90098-1     MAK CH, 1986, J CHEM PHYS, V85, P1676, DOI 10.1063/1.451209     CHAN CT, 1986, PHYS REV B, V33, P2455, DOI 10.1103/PhysRevB.33.2455     LAUDERDALE JG, 1986, J CHEM PHYS, V84, P1843, DOI 10.1063/1.450431     LAUDERDALE JG, 1985, SURF SCI, V164, P558, DOI 10.1016/0039-6028(85)90766-6     FEULNER P, 1985, SURF SCI, V154, P465, DOI 10.1016/0039-6028(85)90045-7     HOFMANN P, 1985, SURF SCI, V152, P382, DOI 10.1016/0039-6028(85)90168-2     HOLZWARTH NAW, 1985, SOLID STATE COMMUN, V53, P171, DOI 10.1016/0038-1098(85)90119-X     VALONE SM, 1985, SURF SCI, V155, P687, DOI 10.1016/0039-6028(85)90022-6     YATES JT, 1985, SURF SCI, V160, P37, DOI 10.1016/0039-6028(85)91024-6     CONRAD H, 1984, J CHEM PHYS, V81, P6371, DOI 10.1063/1.447547     BARTEAU MA, 1983, SURF SCI, V133, P443, DOI 10.1016/0039-6028(83)90012-2     GARRETT BC, 1983, J PHYS CHEM-US, V87, P4553, DOI 10.1021/j100245a601     GARRETT BC, 1983, J PHYS CHEM-US, V87, P4554, DOI 10.1021/j100245a603     GOMER R, 1983, VACUUM, V33, P537, DOI 10.1016/0042-207X(83)90047-7     DIFOGGIO R, 1982, PHYS REV B, V25, P3490, DOI 10.1103/PhysRevB.25.3490     FEIBELMAN PJ, 1982, PHYS REV B, V26, P5347, DOI 10.1103/PhysRevB.26.5347     SKODJE RT, 1981, J PHYS CHEM-US, V85, P3019, DOI 10.1021/j150621a001     GARRETT BC, 1980, J PHYS CHEM-US, V84, P1730, DOI 10.1021/j100450a013     GARRETT BC, 1980, J CHEM PHYS, V72, P3460, DOI 10.1063/1.439608     SHIMIZU H, 1980, J CATAL, V61, P412, DOI 10.1016/0021-9517(80)90388-7     TRUHLAR DG, 1980, ACCOUNTS CHEM RES, V13, P440, DOI 10.1021/ar50156a002     GARRETT BC, 1979, J PHYS CHEM-US, V83, P1052, DOI 10.1021/j100471a031     GARRETT BC, 1979, J PHYS CHEM-US, V83, P1079, DOI 10.1021/j100471a032     HAMANN DR, 1979, PHYS REV LETT, V43, P1494, DOI 10.1103/PhysRevLett.43.1494     KECK JC, 1967, ADV CHEM PHYS, V13, P85, DOI 10.1002/9780470140154.ch5     KOHN W, 1965, PHYS REV A, V140, P113     HOHENBERG P, 1964, PHYS REV B, V136, P864     STORCH HH, 1951, FISCHERTROPSCH RELAT     Wigner E, 1932, Z PHYS CHEM B-CHEM E, V19, P203TRUONG, TN TRUHLAR, DG CHELIKOWSKY, JR CHOU, MYAMER CHEMICAL SOCWASHINGTON&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455. UNIV MINNESOTA,INST SUPERCOMP,MINNEAPOLIS,MN 55455. UNIV MINNESOTA,DEPT CHEM ENGN &amp; MAT SCI,MINNEAPOLIS,MN 55455. GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332.</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Ho, T. C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">CONTINUUM THEORY FOR LUMPING NONLINEAR REACTIONS</style></title><secondary-title><style face="normal" font="default" size="100%">Aiche Journal</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Aiche J.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1988</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Sep</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1988Q175800013</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">9</style></number><volume><style face="normal" font="default" size="100%">34</style></volume><pages><style face="normal" font="default" size="100%">1519-1527</style></pages><isbn><style face="normal" font="default" size="100%">0001-1541</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1988Q175800013</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: Q1758Times Cited: 41Cited Reference Count: 20Cited References:      HO TC, 1988, CATAL REV, V30, P117, DOI 10.1080/01614948808078617     KRAMBECK FJ, 1988, AICHE J, V34, P877, DOI 10.1002/aic.690340522     COXSON PG, 1987, IND ENG CHEM RES, V26, P1239, DOI 10.1021/ie00066a031     HO TC, 1987, AICHE J, V33, P1050, DOI 10.1002/aic.690330621     SMITH CM, 1986, CHEM ENG SCI, V41, P839     WILSON MF, 1985, J CATAL, V95, P155, DOI 10.1016/0021-9517(85)90016-8     KRAMBECK FJ, 1984, I CHEM ENG S SER, V87, P733     SONNEMANS JWM, 1982, KETJEN CAT S     OSTROWSKY N, 1981, OPT ACTA, V28, P1059     WEI J, 1980, IND ENG CHEM PROC DD, V19, P197, DOI 10.1021/i260073a035     GATES BC, 1979, CHEM CATALYTIC PROCE     WEEKMAN VW, 1979, AICHE MONOG SER, V75     VENUTO PB, 1978, CAT REV SCI ENG, V18     HECK RH, 1977, AM CHEM SOC DIV PETR, V22, P948     OZAKI H, 1976, P WORLD PET C, V6, P97     HUTCHINSON P, 1970, CHEM ENG J, V1, P129, DOI 10.1016/0300-9467(70)85006-7     ARIS R, 1968, ARCH RATION MECH AN, V27, P356     ARIS R, 1966, PHILOS TR R SOC S-A, V260, P351, DOI 10.1098/rsta.1966.0054     BEUTHER H, 1964, P WORLD PETROL C, P297     DEDONDER T, 1931, AFFINITE, pCH3CHOU, MY HO, TCAMER INST CHEMICAL ENGINEERSNEW YORK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">EXXON RES &amp; ENGN CO,CORP RES LABS,ANNANDALE,NJ 08801.</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chelikowsky, J. R.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">ELECTRONIC AND STRUCTURAL-PROPERTIES OF ELEMENTAL COPPER - A PSEUDOPOTENTIAL LOCAL-ORBITAL CALCULATION</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1988</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Oct</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1988Q803200007</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">12</style></number><volume><style face="normal" font="default" size="100%">38</style></volume><pages><style face="normal" font="default" size="100%">7966-7971</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1988Q803200007</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: Q8032Times Cited: 31Cited Reference Count: 33Cited References:      NORTHRUP JE, 1987, PHYS REV LETT, V59, P819, DOI 10.1103/PhysRevLett.59.819     KANG MH, 1987, PHYS REV B, V35, P5457, DOI 10.1103/PhysRevB.35.5457     CHELIKOWSKY JR, 1986, PHYS REV B, V34, P6656, DOI 10.1103/PhysRevB.34.6656     CHELIKOWSKY JR, 1986, PHYS REV B, V34, P5295, DOI 10.1103/PhysRevB.34.5295     CHAN CT, 1986, PHYS REV B, V33, P7941, DOI 10.1103/PhysRevB.33.7941     CHAN CT, 1986, PHYS REV B, V33, P2455, DOI 10.1103/PhysRevB.33.2455     CHAN CT, 1986, PHYS REV B, V34, P8791     ALBERS RC, 1985, PHYS REV B, V31, P3435, DOI 10.1103/PhysRevB.31.3435     MORIARTY JA, 1985, PHYS REV LETT, V55, P1504     SKRIVER HL, 1985, PHYS REV B, V31, P1909, DOI 10.1103/PhysRevB.31.1909     CHELIKOWSKY JR, 1984, PHYS REV B, V29, P3470, DOI 10.1103/PhysRevB.29.3470     CHELIKOWSKY JR, 1984, INT J QUANTUM CHEM, V18, P105     NORMAN MR, 1984, PHYS REV B, V29, P2956, DOI 10.1103/PhysRevB.29.2956     XU J, 1984, HIGH TEMP HIGH PRESS, V16, P495     KERKER GP, 1980, J PHYS C SOLID STATE, V13, pL189, DOI 10.1088/0022-3719/13/9/004     HAMMAN DR, 1979, PHYS REV LETT, V43, P1494     IHM J, 1979, J PHYS C SOLID STATE, V12, P4401     KNAPP JA, 1979, PHYS REV B, V19, P4952, DOI 10.1103/PhysRevB.19.4952     LOUIE SG, 1979, PHYS REV B, V19, P1774, DOI 10.1103/PhysRevB.19.1774     WILLIAMS AR, 1979, PHYS REV B, V19, P6094, DOI 10.1103/PhysRevB.19.6094     MORUZZI VL, 1978, CALCULATED ELECTRONI     CHELIKOWSKY JR, 1977, SOLID STATE COMMUN, V22, P351, DOI 10.1016/0038-1098(77)91064-X     JANAK JF, 1975, PHYS REV B, V11, P1572     GUNNARSS.O, 1974, PHYS REV B, V10, P1319, DOI 10.1103/PhysRevB.10.1319     GUNNARSS.O, 1974, PHYS REV B, V10, P1319, DOI 10.1103/PhysRevB.10.1319, 1972, AM I PHYSICS HDB     CARTER WJ, 1971, NBS SPEC PUBL, V326, P41     HEDIN L, 1971, J PHYS PART C SOLID, V4, P2064, DOI 10.1088/0022-3719/4/14/022     SHAM LJ, 1966, PHYS REV, V145, P561, DOI 10.1103/PhysRev.145.561     HULTGREN R, 1965, SELECTED VALUES THER     KOHN W, 1965, PHYS REV, V140, P1133     MASON WP, 1965, PHYSICAL ACOUSTICS B, V3     GESCHNEIDNER K, 1964, SOLID STATE PHYSICS, V16     Murnaghan FD, 1944, P NATL ACAD SCI USA, V30, P244, DOI 10.1073/pnas.30.9.244CHELIKOWSKY, JR CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">EXXON RES &amp; ENGN CO,CORP RES SCI LABS,ANNANDALE,NJ 08801.CHELIKOWSKY, JR (reprint author), UNIV MINNESOTA,DEPT CHEM ENGN &amp; MAT SCI,MINNEAPOLIS,MN 55455, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Cohen, M. H.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Economou, E. N.</style></author><author><style face="normal" font="default" size="100%">John, S.</style></author><author><style face="normal" font="default" size="100%">Soukoulis, C. M.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">BAND TAILS, PATH-INTEGRALS, INSTANTONS, POLARONS, AND ALL THAT</style></title><secondary-title><style face="normal" font="default" size="100%">Ibm Journal of Research and Development</style></secondary-title><alt-title><style face="normal" font="default" size="100%">IBM J. Res. Dev.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1988</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jan</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1988M468800012</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">1</style></number><volume><style face="normal" font="default" size="100%">32</style></volume><pages><style face="normal" font="default" size="100%">82-92</style></pages><isbn><style face="normal" font="default" size="100%">0018-8646</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1988M468800012</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: M4688Times Cited: 18Cited Reference Count: 45Cited References:      JOHN S, 1987, PHYS REV B, V35, P9291, DOI 10.1103/PhysRevB.35.9291     CHAN CT, 1987, PHYS REV B, V35, P2744, DOI 10.1103/PhysRevB.35.2744     JOHN S, 1987, 18TH P INT C PHYS SE, P1025     SAYAKANIT V, 1987, COMMENTS CONDENS MAT, V13, P35     JOHN S, 1986, PHYS REV LETT, V57, P1777, DOI 10.1103/PhysRevLett.57.1777     MONROE D, 1986, PHYS REV B, V33, P8881, DOI 10.1103/PhysRevB.33.8881     SRITRAKOOL W, 1986, PHYS REV B, V33, P1199, DOI 10.1103/PhysRevB.33.1199     COHEN MH, 1985, PHYS REV B, V32, P8268, DOI 10.1103/PhysRevB.32.8268     COHEN MH, 1985, PHYSICS DISORDERED M     ECONOMOU EN, 1985, PHYS REV B, V31, P6172, DOI 10.1103/PhysRevB.31.6172     SRITRAKOOL W, 1985, PHYS REV B, V32, P1090, DOI 10.1103/PhysRevB.32.1090     ZDETSIS AD, 1985, PHYS REV B, V31, P2410, DOI 10.1103/PhysRevB.31.2410     CODY GD, 1984, SEMICONDUCT SEMIMET, V21, P11     COHEN MH, 1984, AIP C P, V120, P371     JOHN S, 1984, J PHYS C SOLID STATE, V17, pL559, DOI 10.1088/0022-3719/17/22/004     COHEN MH, 1983, PHYS REV LETT, V51, P1202, DOI 10.1103/PhysRevLett.51.1202     COHEN ML, 1982, MELTING LOCALIZATION, P125     ABE S, 1981, J PHYS SOC JPN, V50, P2185, DOI 10.1143/JPSJ.50.2185     PAPACONSTANTOPOULOS DA, 1981, PHYS REV B, V24, P7233, DOI 10.1103/PhysRevB.24.7233     COHEN MH, 1980, J PHYS SOC JPN, V49, P1175     SAYAKANIT V, 1980, PHYS REV B, V22, P6222, DOI 10.1103/PhysRevB.22.6222     SAYAKANIT V, 1979, PHYS REV B, V19, P2266, DOI 10.1103/PhysRevB.19.2266     CARDY JL, 1978, J PHYS C SOLID STATE, V11, pL321, DOI 10.1088/0022-3719/11/8/006     THOULESS DJ, 1977, PHYS REV LETT, V39, P1167, DOI 10.1103/PhysRevLett.39.1167     LLOYD P, 1975, J PHYS C SOLID STATE, V8, P3752, DOI 10.1088/0022-3719/8/22/015     TAUC J, 1974, AMORPHOUS LIQUID SEM, pCH4     DOW JD, 1972, PHYS REV B, V5, P594, DOI 10.1103/PhysRevB.5.594     TAUC J, 1972, OPTICAL PROPERTIES S, P279     MOTT NF, 1971, ELECTRONIC PROCESSES     LLOYD P, 1969, J PHYS PART C SOLID, V2, P1717, DOI 10.1088/0022-3719/2/10/303     MOTT NF, 1967, ADV PHYS, V16, P49, DOI 10.1080/00018736700101265     HALPERIN BI, 1966, PHYS REV, V148, P722, DOI 10.1103/PhysRev.148.722     ZITTARTZ J, 1966, PHYS REV, V148, P741, DOI 10.1103/PhysRev.148.741     LIFSHITZ IM, 1964, ADV PHYS, V13, P483, DOI 10.1080/00018736400101061     KANE EO, 1963, PHYS REV, V131, P79, DOI 10.1103/PhysRev.131.79     BONCHBRUEVICH VL, 1962, SOV PHYS-SOL STATE, V3, P2194     FEYNMAN RP, 1955, PHYS REV, V97, P660, DOI 10.1103/PhysRev.97.660     URBACH F, 1953, PHYS REV, V92, P1324, DOI 10.1103/PhysRev.92.1324     Wilson AH, 1931, P R SOC LOND A-CONTA, V134, P277, DOI 10.1098/rspa.1931.0196     Wilson AH, 1931, P R SOC LOND A-CONTA, V133, P458, DOI 10.1098/rspa.1931.0162     BLOCH F, 1928, Z PHYS, V52, P555     Sommerfeld A, 1928, Z PHYS, V47, P43, DOI 10.1007/BF01391055     BACALIS N, IN PRESS PHYS REV B     GREIN CH, IN PRESS PHYS REV B     JOHN S, UNPUB PHYS REVCOHEN, MH CHOU, MY ECONOMOU, EN JOHN, S SOUKOULIS, CMIBM CORPARMONK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">IOWA STATE UNIV SCI &amp; TECHNOL,DEPT PHYS,AMES,IA 50011. PRINCETON UNIV,DEPT PHYS,PRINCETON,NJ 08544. RES CTR CRETE,HERAKLION,GREECE. UNIV CRETE,HERAKLION,GREECE.COHEN, MH (reprint author), EXXON RES &amp; ENGN CO,ANNANDALE,NJ 08801, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chelikowsky, J. R.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">ABINITIO PSEUDOPOTENTIAL LOCAL-DENSITY DESCRIPTION OF THE STRUCTURAL-PROPERTIES OF SMALL CARBON CLUSTERS</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1988</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Apr</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1988N029800072</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">11</style></number><volume><style face="normal" font="default" size="100%">37</style></volume><pages><style face="normal" font="default" size="100%">6504-6507</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Note</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1988N029800072</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: N0298Times Cited: 9Cited Reference Count: 40Cited References:      FAHY S, 1987, PHYS REV B, V35, P7623, DOI 10.1103/PhysRevB.35.7623     EWING DW, 1987, CHEM PHYS LETT, V134, P413, DOI 10.1016/0009-2614(87)87164-6     OBRIEN SC, 1986, CHEM PHYS LETT, V132, P99, DOI 10.1016/0009-2614(86)80703-5     AVERILL FW, 1986, PHYS REV B, V34, P2088, DOI 10.1103/PhysRevB.34.2088     CHAN CT, 1986, PHYS REV B, V33, P8792, DOI 10.1103/PhysRevB.33.8792     RAO BK, 1986, SOLID STATE COMMUN, V58, P53, DOI 10.1016/0038-1098(86)90886-0     TOMANEK D, 1986, PHYS REV LETT, V56, P1055, DOI 10.1103/PhysRevLett.56.1055     TERSOFF J, 1986, PHYS REV LETT, V56, P632, DOI 10.1103/PhysRevLett.56.632     KALDOR A, 1986, Z PHYS D, V3, P95     BISWAS R, 1985, PHYS REV LETT, V55, P2001, DOI 10.1103/PhysRevLett.55.2001     COHEN ML, 1985, ELECTRONIC STRUCTURE     KROTO HW, 1985, NATURE, V318, P162, DOI 10.1038/318162a0     STILLINGER FH, 1985, PHYS REV B, V31, P5262, DOI 10.1103/PhysRevB.31.5262     CHELIKOWSKY JR, 1984, PHYS REV B, V29, P3470, DOI 10.1103/PhysRevB.29.3470     CHELIKOWSKY JR, 1984, INT J QUANTUM CHEM, V18, P105     COHEN ML, 1984, ANNU REV PHYS CHEM, V35, P537, DOI 10.1146/annurev.pc.35.100184.002541     SUNIL KK, 1984, CHEM PHYS, V89, P245, DOI 10.1016/0301-0104(84)85313-6     HOLZWARTH NAW, 1983, PHYS REV B, V28, P1013, DOI 10.1103/PhysRevB.28.1013     EWING DW, 1982, CHEM PHYS LETT, V86, P365, DOI 10.1016/0009-2614(82)83524-0     HOLZWARTH NAW, 1982, PHYS REV B, V26, P5382, DOI 10.1103/PhysRevB.26.5382     GOLLISCH H, 1981, J PHYS B-AT MOL OPT, V14, P4451, DOI 10.1088/0022-3700/14/23/010     WHITESIDE RA, 1981, CHEM PHYS LETT, V78, P538, DOI 10.1016/0009-2614(81)85253-0     WHITESIDE RA, 1981, CHEM PHYS LETT, V80, P547, DOI 10.1016/0009-2614(81)85075-0     BRESCANSIN LM, 1979, J CHEM PHYS, V71, P4923, DOI 10.1063/1.438305     HAMANN DR, 1979, PHYS REV LETT, V43, P1494, DOI 10.1103/PhysRevLett.43.1494     HUBER KP, 1979, MOL SPECTRA MOL STRU, V4     IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009     SCHLUTER M, 1979, PHYS REV LETT, V42, P540, DOI 10.1103/PhysRevLett.42.540     ROMELT J, 1978, CHEM PHYS LETT, V58, P1, DOI 10.1016/0009-2614(78)80305-4     GUNNARSSON O, 1977, J CHEM PHYS, V67, P3970     PERICRADIC J, 1977, CHEM PHYS LETT, V50, P344, DOI 10.1016/0009-2614(77)80197-8     COHEN ML, 1975, PHYS REV B, V12, P5575, DOI 10.1103/PhysRevB.12.5575     GUNNARSS.O, 1974, PHYS REV B, V10, P1319, DOI 10.1103/PhysRevB.10.1319     FOUGERE PF, 1966, J CHEM PHYS, V44, P285, DOI 10.1063/1.1726460     KEATING PN, 1966, PHYS REV, V145, P637, DOI 10.1103/PhysRev.145.637     SHAM LJ, 1966, PHYS REV, V145, P651     WELTNER W, 1966, J CHEM PHYS, V45, P3096, DOI 10.1063/1.1728066     GAUSSET L, 1965, ASTROPHYS J, V45, P142     KOHN W, 1965, PHYS REV, V140, pA113     WELTNER W, 1964, J CHEM PHYS, V40, P1305, DOI 10.1063/1.1725313CHELIKOWSKY, JR CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">EXXON RES &amp; ENGN CO,CORP RES SCI LABS,ANNANDALE,NJ 08801.</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">John, S.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Cohen, M. H.</style></author><author><style face="normal" font="default" size="100%">Soukoulis, C. M.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">DENSITY OF STATES FOR AN ELECTRON IN A CORRELATED GAUSSIAN RANDOM POTENTIAL - THEORY OF THE URBACH TAIL</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1988</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Apr</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1988N126800042</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">12</style></number><volume><style face="normal" font="default" size="100%">37</style></volume><pages><style face="normal" font="default" size="100%">6963-6976</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1988N126800042</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: N1268Times Cited: 33Cited Reference Count: 32Cited References:      JOHN S, 1986, PHYS REV LETT, V57, P1777, DOI 10.1103/PhysRevLett.57.1777     MONROE D, 1986, PHYS REV B, V33, P8881, DOI 10.1103/PhysRevB.33.8881     SRITRAKOOL W, 1986, PHYS REV B, V33, P1199, DOI 10.1103/PhysRevB.33.1199     CODY GD, 1984, SEMICONDUCT SEMIMET, V21, P11     JOHN S, 1984, J PHYS C SOLID STATE, V17, pL559, DOI 10.1088/0022-3719/17/22/004     JOHN S, 1983, PHYS REV B, V28, P6358, DOI 10.1103/PhysRevB.28.6358     MONROE D, 1983, PHILOS MAG B, V47, P605, DOI 10.1080/01418638308228266     DUNSTAN DJ, 1982, J PHYS C SOLID STATE, V30, pL419     ORENSTEIN J, 1982, PHILOS MAG B, V46, P23, DOI 10.1080/13642818208246421     SCHREIBER M, 1982, J PHYS SOC JPN, V51, P1544, DOI 10.1143/JPSJ.51.1544     ABE S, 1981, J PHYS SOC JPN, V50, P2185, DOI 10.1143/JPSJ.50.2185     CODY GD, 1981, PHYS REV LETT, V47, P1480, DOI 10.1103/PhysRevLett.47.1480     TIEDJE T, 1981, PHYS REV LETT, V46, P1425, DOI 10.1103/PhysRevLett.46.1425     ABELES B, 1980, SOLID STATE COMMUN, V36, P537, DOI 10.1016/0038-1098(80)90382-8     BREZIN E, 1980, J PHYS C SOLID STATE, V13, pL307, DOI 10.1088/0022-3719/13/12/005     MOHLER E, 1980, PHYS REV LETT, V44, P543, DOI 10.1103/PhysRevLett.44.543     WILEY JD, 1980, J PHYS CHEM SOLIDS, V41, P801, DOI 10.1016/0022-3697(80)90091-8     BREZIN E, 1978, J STAT PHYS, V19, P269, DOI 10.1007/BF01011726     CARDY JL, 1978, J PHYS C SOLID STATE, V11, pL321, DOI 10.1088/0022-3719/11/8/006     PFISTER G, 1978, ADV PHYS, V27, P747, DOI 10.1080/00018737800101474     SKETTRUP T, 1978, PHYS REV B, V18, P2622, DOI 10.1103/PhysRevB.18.2622     LLOYD P, 1975, J PHYS C SOLID STATE, V8, P3752, DOI 10.1088/0022-3719/8/22/015     SAYAKANIT V, 1974, J PHYS C SOLID STATE, V7, P2849     DOW JD, 1972, PHYS REV B, V5, P594, DOI 10.1103/PhysRevB.5.594     SUMI H, 1971, J PHYS SOC JPN, V31, P342, DOI 10.1143/JPSJ.31.342     HALPERIN BI, 1966, PHYS REV, V148, P722, DOI 10.1103/PhysRev.148.722     FEYNMAN RP, 1965, QUANTUM MECHANICS PA     KANE EO, 1963, PHYS REV, V131, P79, DOI 10.1103/PhysRev.131.79     BONCHBRUEVICH VL, 1962, SOV PHYS SOLID STATE, V3, P1219     MARTIENSSEN W, 1957, J PHYS CHEM SOLIDS, V2, P257, DOI 10.1016/0022-3697(57)90070-7     URBACH F, 1953, PHYS REV, V92, P1324, DOI 10.1103/PhysRev.92.1324     SAYAKANIT V, IN PRESS COMMENTS COJOHN, S CHOU, MY COHEN, MH SOUKOULIS, CMAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">EXXON RES &amp; ENGN CO,CORP RES SCI LABS,ANNANDALE,NJ 08801.JOHN, S (reprint author), PRINCETON UNIV,DEPT PHYS,PRINCETON,NJ 08544, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Chelikowsky, J. R.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">1ST-PRINCIPLES STUDY OF HYDROGEN ADSORPTION ON RU(0001) - POSSIBLE OCCUPATION OF SUBSURFACE SITES</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1987</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Oct</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1987K321000030</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">15</style></number><volume><style face="normal" font="default" size="100%">59</style></volume><pages><style face="normal" font="default" size="100%">1737-1740</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1987K321000030</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: K3210Times Cited: 45Cited Reference Count: 24Cited References:      CHOU MY, 1987, PHYS REV B, V35, P2124, DOI 10.1103/PhysRevB.35.2124     DAW MS, 1987, PHYS REV B, V35, P2128, DOI 10.1103/PhysRevB.35.2128     LINDROOS M, 1987, SURF SCI, V180, P237, DOI 10.1016/0039-6028(87)90046-X     FEIBELMAN PJ, 1987, SURF SCI, V179, P153, DOI 10.1016/0039-6028(87)90126-9     CHELIKOWSKY JR, 1986, PHYS REV B, V34, P6656, DOI 10.1103/PhysRevB.34.6656     FEULNER P, 1986, SURF SCI, V173, pL576, DOI 10.1016/0039-6028(86)90098-1     MAK CH, 1986, J CHEM PHYS, V85, P1676, DOI 10.1063/1.451209     CHAN CT, 1986, PHYS REV B, V33, P2455, DOI 10.1103/PhysRevB.33.2455     FEULNER P, 1985, SURF SCI, V154, P465, DOI 10.1016/0039-6028(85)90045-7     HOFMANN P, 1985, SURF SCI, V152, P382, DOI 10.1016/0039-6028(85)90168-2     YATES JT, 1985, SURF SCI, V160, P37, DOI 10.1016/0039-6028(85)91024-6     CHAN CT, 1984, PHYS REV B, V30, P4153, DOI 10.1103/PhysRevB.30.4153     CHELIKOWSKY JR, 1984, PHYS REV B, V29, P3470, DOI 10.1103/PhysRevB.29.3470     CONRAD H, 1984, J CHEM PHYS, V81, P6371, DOI 10.1063/1.447547     BARTEAU MA, 1983, SURF SCI, V133, P443, DOI 10.1016/0039-6028(83)90012-2     EBERHARDT W, 1983, PHYS REV B, V28, P465, DOI 10.1103/PhysRevB.28.465     MICHALK G, 1983, SURF SCI, V129, P92, DOI 10.1016/0039-6028(83)90096-1     SHIMIZU H, 1980, J CATAL, V61, P412, DOI 10.1016/0021-9517(80)90388-7     HAMANN DR, 1979, PHYS REV LETT, V43, P1494, DOI 10.1103/PhysRevLett.43.1494     HEDIN L, 1971, J PHYS PART C SOLID, V4, P2064, DOI 10.1088/0022-3719/4/14/022     KOHN W, 1965, PHYS REV, V140, pA113     HOHENBERG P, 1964, PHYS REV, V136, pB863     STORCH HH, 1951, FISHER TROPSCH RELAT     CHOU MMC, UNPUB, P55506CHOU, MY CHELIKOWSKY, JRAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">CHOU, MY (reprint author), EXXON RES &amp; ENGN CO,CORP RES SCI LABS,ANNANDALE,NJ 08801, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Cohen, M. L.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Knight, W. D.</style></author><author><style face="normal" font="default" size="100%">Deheer, W. A.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">PHYSICS OF METAL-CLUSTERS</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physical Chemistry</style></secondary-title><alt-title><style face="normal" font="default" size="100%">J. Phys. Chem.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1987</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jun</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1987H743100009</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">12</style></number><volume><style face="normal" font="default" size="100%">91</style></volume><pages><style face="normal" font="default" size="100%">3141-3149</style></pages><isbn><style face="normal" font="default" size="100%">0022-3654</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1987H743100009</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: H7431Times Cited: 113Cited Reference Count: 86Cited References:      DEHEER W, 1987, B AM PHYS SOC, V32, P484     COHEN ML, 1986, SCIENCE, V234, P549, DOI 10.1126/science.234.4776.549     MANNINEN M, 1986, SOLID STATE COMMUN, V59, P281, DOI 10.1016/0038-1098(86)90408-4     EKARDT W, 1986, PHYS REV B, V33, P8803, DOI 10.1103/PhysRevB.33.8803     PHILLIPS JC, 1986, CHEM REV, V86, P619, DOI 10.1021/cr00073a006     UPTON TH, 1986, PHYS REV LETT, V56, P2168, DOI 10.1103/PhysRevLett.56.2168     EKARDT W, 1986, SOLID STATE COMMUN, V57, P661, DOI 10.1016/0038-1098(86)90345-5     KAPPES MM, 1986, J CHEM PHYS, V84, P1863, DOI 10.1063/1.450434     CHOU MY, 1986, PHYS LETT A, V113, P420, DOI 10.1016/0375-9601(86)90664-X     BEGEMANN W, 1986, Z PHYS D, V3, P109     BRECHIGNAC C, 1986, J CHEM PHYS LETT, V127, P445     CLEMENGER K, 1986, PHYS REV B, V86, P619     KATAKUSE I, 1986, INT J MASS SPECTROM, V69, P153     KITTEL C, 1986, INTRO SOLID STATE PH     SAUNDERS WA, 1986, THESIS U CALIFORNIA     BERTSCH G, 1985, PHYS REV B, V32, P7659, DOI 10.1103/PhysRevB.32.7659     BLOOMFIELD L, 1985, PHYS REV LETT, V54, P2446     BRECHIGNAC C, 1985, CHEM PHYS LETT, V117, P365, DOI 10.1016/0009-2614(85)85245-3     BRECHIGNAC C, 1985, CHEM PHYS LETT, V120, P559, DOI 10.1016/0009-2614(85)80555-8     BROYER M, 1985, CHEM PHYS LETT, V114, P447     CLELAND AN, 1985, SOLID STATE COMMUN, V55, P35, DOI 10.1016/0038-1098(85)91100-7     DEHEER WA, 1985, THESIS U CALIFORNIA     DELACRETAZ G, 1985, SURF SCI, V156, P770, DOI 10.1016/0039-6028(85)90248-1     EKARDT W, 1985, PHYS REV B, V32, P1961, DOI 10.1103/PhysRevB.32.1961     EKARDT W, 1985, PHYS REV B, V31, P6360, DOI 10.1103/PhysRevB.31.6360     GEUSIC ME, 1985, J CHEM PHYS, V82, P590, DOI 10.1063/1.448732     HEATH JR, 1985, J CHEM PHYS, V83, P5520, DOI 10.1063/1.449673     JOYES P, 1985, SURF SCI, V156, 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P292, DOI 10.1016/0039-6028(85)90586-2     SAUNDERS WA, 1985, PHYS REV B, V32, P1366, DOI 10.1103/PhysRevB.32.1366     WHETTEN RL, 1985, SURF SCI, V156, P8, DOI 10.1016/0039-6028(85)90554-0     WHETTEN RL, 1985, SURF SCI, V156, P8, DOI 10.1016/0039-6028(85)90554-0, 1985, SURF SCI, V156     BECK DE, 1984, SOLID STATE COMMUN, V49, P381, DOI 10.1016/0038-1098(84)90592-1     BECK DE, 1984, PHYS REV B, V30, P6935, DOI 10.1103/PhysRevB.30.6935     CHOU MY, 1984, SOLID STATE COMMUN, V52, P645, DOI 10.1016/0038-1098(84)90725-7     EKARDT W, 1984, PHYS REV B, V29, P1558, DOI 10.1103/PhysRevB.29.1558     KNIGHT WD, 1984, PHYS REV LETT, V52, P2141, DOI 10.1103/PhysRevLett.52.2141     MARTINS JL, 1984, PHYS REV LETT, V53, P655, DOI 10.1103/PhysRevLett.53.655     KNIGHT WD, 1983, HELV PHYS ACTA, V56, P521     MARTINS JL, 1983, J CHEM PHYS, V78, P5646, DOI 10.1063/1.445446     MORSE MD, 1983, J CHEM PHYS, V79, P5316, DOI 10.1063/1.445694     COHEN ML, 1982, PHYS SCRIPTA, VT1, P5, DOI 10.1088/0031-8949/1982/T1/001     DELACRETAZ G, 1982, APPL PHYS B-PHOTO, V29, P55, DOI 10.1007/BF00694369     DEVIENNE FM, 1982, ORG MASS SPECTROM, V17, P173, DOI 10.1002/oms.1210170405     GOLE JL, 1982, J CHEM PHYS, V76, P2247, DOI 10.1063/1.443298     HERMANN A, 1982, CHEM PHYS LETT, V26, P2247     KAPPES MM, 1982, CHEM PHYS LETT, V91, P413, DOI 10.1016/0009-2614(82)83080-7     MUHLBACH J, 1982, Z PHYS B CON MAT, V47, P233, DOI 10.1007/BF01318316     SCHLUTER M, 1982, PHYS TODAY, V35, P36     SCHLUTER M, 1982, PHYS TODAY, V35, P36, 1981, SURF SCI, V106     GUNNARSSON O, 1978, J APPL PHYS, V49, P1399, DOI 10.1063/1.325005     KNIGHT WD, 1978, PHYS REV LETT, V40, P1324, DOI 10.1103/PhysRevLett.40.1324     MELIUS CF, 1978, SOLID STATE COMMUN, V28, P501, DOI 10.1016/0038-1098(78)90475-1     FELDMAN DL, 1977, CHEM PHYS LETT, V52, P413, DOI 10.1016/0009-2614(77)80477-6     HERMANN A, 1977, CHEM PHYS LETT, V52, P418     HERMANN A, 1977, CHEM PHYS LETT, V52, P418, 1977, J PHYS, V38     LARSEN RA, 1974, REV SCI INSTRUM, V45, P1511, DOI 10.1063/1.1686549     LANG ND, 1973, SOLID STATE PHYS, V28, P225     HAGENA OF, 1972, J CHEM PHYS, V56, P1793, DOI 10.1063/1.1677455     COHEN ML, 1970, SOLID STATE PHYS, V24, P37, DOI 10.1016/S0081-1947(08)60070-3     HORTIG G, 1969, Z PHYS, V221, P119, DOI 10.1007/BF01392136     GUSTAFSO.C, 1967, ARK FYS, V36, P613     KOHN W, 1965, PHYS REV A, V140, P1333     DALY NR, 1960, REV SCI INSTRUM, V31, P264, DOI 10.1063/1.1716953     NILSSON SG, 1955, K DAN VIDENSK SELSK, V29     BRECHIGNAC C, COMMUNICATION     CLEMENGER K, UNPUB     DEHEER WA, UNPUB     DEHEER WA, IN PRESS SOLID STATE     GOLE JT, IN PRESS ADV ATOMIC     LINDSAY DR, IN PRESS     MEIWESBROER KH, COMMUNICATION     MORSE MD, IN PRESS CHEM REV     WANG YL, IN PRESSCOHEN, ML CHOU, MY KNIGHT, WD DEHEER, WAAMER CHEMICAL SOCWASHINGTON&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT &amp; MOLEC RES,BERKELEY,CA 94720. EXXON RES &amp; ENGN CO,CORP RES SCI LABS,ANNANDALE,NJ 08801.COHEN, ML (reprint author), UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Knight, W. D.</style></author><author><style face="normal" font="default" size="100%">Deheer, W. A.</style></author><author><style face="normal" font="default" size="100%">Saunders, W. A.</style></author><author><style face="normal" font="default" size="100%">Clemenger, K.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Cohen, M. L.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">ALKALI-METAL CLUSTERS AND THE JELLIUM MODEL</style></title><secondary-title><style face="normal" font="default" size="100%">Chemical Physics Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Chem. Phys. Lett.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1987</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Feb</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1987G352200001</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">1</style></number><volume><style face="normal" font="default" size="100%">134</style></volume><pages><style face="normal" font="default" size="100%">1-5</style></pages><isbn><style face="normal" font="default" size="100%">0009-2614</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1987G352200001</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: G3522Times Cited: 45Cited Reference Count: 38Cited References:      MANNINEN M, 1986, SOLID STATE COMMUN, V59, P281, DOI 10.1016/0038-1098(86)90408-4     BRECHIGNAC C, 1986, CHEM PHYS LETT, V127, P445, DOI 10.1016/0009-2614(86)80588-7     PHILLIPS JC, 1986, CHEM REV, V86, P619, DOI 10.1021/cr00073a006     KATAKUSE I, 1986, INT J MASS SPECTROM, V69, P109, DOI 10.1016/0168-1176(86)87045-8     KAPPES MM, 1986, J CHEM PHYS, V84, P1863, DOI 10.1063/1.450434     CHOU MY, 1986, PHYS LETT A, V113, P420, DOI 10.1016/0375-9601(86)90664-X     BEGEMANN W, 1986, Z PHYS D ATOM MOL CL, V3, P183     KNIGHT WD, 1986, Z PHYS D ATOM MOL CL, V3, P109     SAUNDERS WA, 1986, THESIS U CALIFORNIA     BLOOMFIELD LA, 1985, PHYS REV LETT, V54, P2246, DOI 10.1103/PhysRevLett.54.2246     CLELAND AN, 1985, SOLID STATE COMMUN, V55, P35, DOI 10.1016/0038-1098(85)91100-7     CLEMENGER K, 1985, PHYS REV B, V32, P1359, DOI 10.1103/PhysRevB.32.1359     KAPPES MM, 1985, CHEM PHYS LETT, V119, P11, DOI 10.1016/0009-2614(85)85411-7     KATAKUSE I, 1985, INT J MASS SPECTROM, V67, P229, DOI 10.1016/0168-1176(85)80021-5     KNIGHT WD, 1985, PHYS REV B, V31, P2539, DOI 10.1103/PhysRevB.31.2539     KNIGHT WD, 1985, SOLID STATE COMMUN, V53, P445, DOI 10.1016/0038-1098(85)91053-1     MARTINS JL, 1985, PHYS REV B, V31, P1804, DOI 10.1103/PhysRevB.31.1804     SAUNDERS WA, 1985, PHYS REV B, V32, P1366, DOI 10.1103/PhysRevB.32.1366     BECK DE, 1984, SOLID STATE COMMUN, V49, P381, DOI 10.1016/0038-1098(84)90592-1     CHOU MY, 1984, SOLID STATE COMMUN, V52, P645, DOI 10.1016/0038-1098(84)90725-7     EKARDT W, 1984, PHYS REV B, V29, P1558, DOI 10.1103/PhysRevB.29.1558     KNIGHT WD, 1984, PHYS REV LETT, V52, P2141, DOI 10.1103/PhysRevLett.52.2141     DELACRETAZ G, 1982, APPL PHYS B-PHOTO, V29, P55, DOI 10.1007/BF00694369     DEVIENNE FM, 1982, ORG MASS SPECTROM, V17, P173, DOI 10.1002/oms.1210170405     KAPPES MM, 1982, CHEM PHYS LETT, V91, P413, DOI 10.1016/0009-2614(82)83080-7     ECHT O, 1981, PHYS REV LETT, V47, P1121, DOI 10.1103/PhysRevLett.47.1121     PINES D, 1981, ELEMENTARY EXCITATIO, pCH3     LANG ND, 1973, SOLID STATE PHYS, V28, P225     HAGENA OF, 1972, J CHEM PHYS, V56, P1793, DOI 10.1063/1.1677455     COHEN ML, 1970, SOLID STATE PHYS, V24, P37, DOI 10.1016/S0081-1947(08)60070-3     MAYER MG, 1955, ELEMENTARY THEORY NU     NILSSON SG, 1955, KGL DANSKE VIDENSKE, V29     WOODS RD, 1954, PHYS REV, V95, P577, DOI 10.1103/PhysRev.95.577     BRECHIGNAC C, COMMUNICATION     DACOROGNA MM, IN PRESS PHYS REV B     DEHEER WA, IN PRESS     DEHEER WA, IN PRESS SOLID STATE     ZHANG SR, IN PRESSKNIGHT, WD DEHEER, WA SAUNDERS, WA CLEMENGER, K CHOU, MY COHEN, MLELSEVIER SCIENCE BVAMSTERDAM&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">EXXON RES &amp; ENGN CO, CORP RES SCI LABS, ANNANDALE, NJ 08801 USA. UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB, DIV MAT &amp; MOLEC RES, BERKELEY, CA 94720 USA.KNIGHT, WD (reprint author), UNIV CALIF BERKELEY, DEPT PHYS, BERKELEY, CA 94720 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Chelikowsky, J. R.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">STRUCTURAL-PROPERTIES OF THE RU(0001) SURFACE</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1987</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Feb</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1987F987000002</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">5</style></number><volume><style face="normal" font="default" size="100%">35</style></volume><pages><style face="normal" font="default" size="100%">2124-2127</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1987F987000002</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: F9870Times Cited: 13Cited Reference Count: 42Cited References:      CHELIKOWSKY JR, 1986, PHYS REV B, V34, P6656, DOI 10.1103/PhysRevB.34.6656     CHAN CT, 1986, PHYS REV B, V33, P7941, DOI 10.1103/PhysRevB.33.7941     HESKETT D, 1986, PHYS REV B, V33, P5171, DOI 10.1103/PhysRevB.33.5171     HOUSTON JE, 1986, SURF SCI, V167, P427, DOI 10.1016/0039-6028(86)90715-6     EBERHARDT W, 1986, CHEM PHYS LETT, V124, P237, DOI 10.1016/0009-2614(86)87038-5     CHAN CT, 1986, PHYS REV B, V33, P2455, DOI 10.1103/PhysRevB.33.2455     CHAN CT, 1986, PHYS REV B, V33, P2861, DOI 10.1103/PhysRevB.33.2861     HOUSTON JE, 1986, PHYS REV LETT, V56, P375, DOI 10.1103/PhysRevLett.56.375     DEPAOLA RA, 1985, J CHEM PHYS, V82, P82     EBERHARDT W, 1985, PHYS REV LETT, V54, P1856, DOI 10.1103/PhysRevLett.54.1856     FU CL, 1985, PHYS REV B, V31, P1168, DOI 10.1103/PhysRevB.31.1168     HOLZWARTH NAW, 1985, SOLID STATE COMMUN, V53, P171, DOI 10.1016/0038-1098(85)90119-X     WEIMER JJ, 1985, SURF SCI, V155, P132, DOI 10.1016/0039-6028(85)90409-1     WEIMER JJ, 1985, SURF SCI, V159, P83, DOI 10.1016/0039-6028(85)90106-2     BONZEL HP, 1984, J VAC SCI TECHNOL A, V2, P866, DOI 10.1116/1.572531     CHELIKOWSKY JR, 1984, PHYS REV B, V29, P3470, DOI 10.1103/PhysRevB.29.3470     DOERING DL, 1984, PHYS REV LETT, V53, P66, DOI 10.1103/PhysRevLett.53.66     FU CL, 1984, PHYS REV LETT, V53, P675, DOI 10.1103/PhysRevLett.53.675     GOODMAN DW, 1984, APPL SURF SCI, V19, P1, DOI 10.1016/0169-4332(84)90049-7     HOFFMANN FM, 1984, PHYS REV LETT, V52, P1697, DOI 10.1103/PhysRevLett.52.1697     HOFFMANN FM, 1984, CHEM PHYS LETT, V106, P83, DOI 10.1016/0009-2614(84)87016-5     WEIMER JJ, 1984, PHYS REV B, V30, P4863, DOI 10.1103/PhysRevB.30.4863     DOERING DL, 1983, SURF SCI, V129, P177, DOI 10.1016/0039-6028(83)90101-2     FU CL, 1983, PHYS REV B, V28, P5480, DOI 10.1103/PhysRevB.28.5480     COHEN ML, 1982, PHYS SCRIPTA, VT1, P5, DOI 10.1088/0031-8949/1982/T1/001     FEIBELMAN PJ, 1982, PHYS REV B, V26, P5347, DOI 10.1103/PhysRevB.26.5347     IMELIK B, 1982, METAL SUPPORT METAL     HIMPSEL FJ, 1981, PHYS REV B, V23, P2548, DOI 10.1103/PhysRevB.23.2548     MASTERS C, 1981, HOMOGENEOUS TRANSITI     CHRISTMANN K, 1980, J CATAL, V61, P397, DOI 10.1016/0021-9517(80)90387-5     GOODMAN DW, 1980, J CATAL, V63, P226, DOI 10.1016/0021-9517(80)90075-5     GOODMAN DW, 1979, SURF SCI, V90, P201, DOI 10.1016/0039-6028(79)90020-7     HAMANN DR, 1979, PHYS REV LETT, V43, P1494, DOI 10.1103/PhysRevLett.43.1494     SHEPHERD FR, 1978, J PHYS C SOLID STATE, V11, P4591, DOI 10.1088/0022-3719/11/22/016     SEXTON BA, 1977, J CATAL, V46, P167, DOI 10.1016/0021-9517(77)90198-1     MONKHORST HJ, 1976, PHYS REV B, V13, P5189     CHADI DJ, 1973, PHYS REV B, V8, P5747, DOI 10.1103/PhysRevB.8.5747     HEDIN L, 1971, J PHYS PART C SOLID, V4, P2064, DOI 10.1088/0022-3719/4/14/022     KOHN W, 1965, PHYS REV, V140, pA113     HOHENBERG P, 1964, PHYS REV, V136, pB863     DEPAOLA RA, UNPUB     EBERHARDT W, UNPUBCHOU, MY CHELIKOWSKY, JRAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">CHOU, MY (reprint author), EXXON RES &amp; ENGN CO,CORP RES SCI LABS,CLINTON TOWNSHIP,ROUTE 22 E,ANNANDALE,NJ 08801, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Zhang, S. B.</style></author><author><style face="normal" font="default" size="100%">Cohen, M. L.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">ELECTRONIC SHELL STRUCTURE OF SIMPLE METAL HETEROCLUSTERS</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1987</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Aug</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1987K200600061</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">6</style></number><volume><style face="normal" font="default" size="100%">36</style></volume><pages><style face="normal" font="default" size="100%">3455-3458</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Note</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1987K200600061</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: K2006Times Cited: 38Cited Reference Count: 21Cited References:      RAO BK, 1986, Z PHYS D ATOM MOL CL, V3, P219     BLOOMFIELD L, 1985, PHYS REV LETT, V54, P2466     CLELAND AN, 1985, SOLID STATE COMMUN, V55, P35, DOI 10.1016/0038-1098(85)91100-7     KAPPES MM, 1985, CHEM PHYS LETT, V119, P11, DOI 10.1016/0009-2614(85)85411-7     KNIGHT WD, 1985, PHYS REV B, V31, P2539, DOI 10.1103/PhysRevB.31.2539     KNIGHT WD, 1985, SOLID STATE COMMUN, V53, P445, DOI 10.1016/0038-1098(85)91053-1     MARTINS JL, 1985, PHYS REV B, V31, P1804, DOI 10.1103/PhysRevB.31.1804     MCADON MH, 1985, PHYS REV LETT, V55, P2563, DOI 10.1103/PhysRevLett.55.2563     RAO BK, 1985, PHYS REV B, V32, P2058, DOI 10.1103/PhysRevB.32.2058     REDFERN FR, 1985, PHYS REV B, V32, P5023, DOI 10.1103/PhysRevB.32.5023     SAUNDERS WA, 1985, PHYS REV B, V32, P1366, DOI 10.1103/PhysRevB.32.1366     BECK DE, 1984, SOLID STATE COMMUN, V49, P381, DOI 10.1016/0038-1098(84)90592-1     CHOU MY, 1984, SOLID STATE COMMUN, V52, P645, DOI 10.1016/0038-1098(84)90725-7     EKARDT W, 1984, PHYS REV B, V29, P1558, DOI 10.1103/PhysRevB.29.1558     KNIGHT WD, 1984, PHYS REV LETT, V52, P2141, DOI 10.1103/PhysRevLett.52.2141     ECHT O, 1981, PHYS REV LETT, V47, P1121, DOI 10.1103/PhysRevLett.47.1121     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048     HAMANN DR, 1979, PHYS REV LETT, V43, P1494, DOI 10.1103/PhysRevLett.43.1494     COHEN ML, 1975, PHYS REV B, V12, P5575, DOI 10.1103/PhysRevB.12.5575     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864ZHANG, SB COHEN, ML CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">EXXON RES &amp; ENGN CO,CORP RES SCI LABS,ANNANDALE,NJ 08801.ZHANG, SB (reprint author), UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Deheer, W. A.</style></author><author><style face="normal" font="default" size="100%">Knight, W. D.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Cohen, M. L.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">ELECTRONIC SHELL STRUCTURE AND METAL-CLUSTERS</style></title><secondary-title><style face="normal" font="default" size="100%">Solid State Physics-Advances in Research and Applications</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Solid State Phys.-Adv. Res. Appl.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1987</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1987M258200003</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">40</style></volume><pages><style face="normal" font="default" size="100%">93-181</style></pages><isbn><style face="normal" font="default" size="100%">0081-1947</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Review</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1987M258200003</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: M2582Times Cited: 432Cited Reference Count: 156Cited 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</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT &amp; MOLEC RES,BERKELEY,CA 94720.DEHEER, WA (reprint author), UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chelikowsky, J. R.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">PSEUDOPOTENTIAL APPROACHES TO THE STRUCTURAL ENERGIES OF CRYSTALLINE SOLIDS AND SOLID-SURFACES</style></title><secondary-title><style face="normal" font="default" size="100%">Physics and Chemistry of Minerals</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Chem. Miner.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1987</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1987H478400004</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">4</style></number><volume><style face="normal" font="default" size="100%">14</style></volume><pages><style face="normal" font="default" size="100%">308-314</style></pages><isbn><style face="normal" font="default" size="100%">0342-1791</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1987H478400004</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: H4784Times Cited: 2Cited Reference Count: 38Cited References:      CHAN CT, 1986, PHYS REV B, V33, P7941, DOI 10.1103/PhysRevB.33.7941     CHELIKOWSKY JR, 1986, PHYS REV LETT, V56, P961, DOI 10.1103/PhysRevLett.56.961     CHAN CT, 1986, PHYS REV B, V33, P2455, DOI 10.1103/PhysRevB.33.2455     CHAN CT, 1986, PHYS REV B, V33, P2861, DOI 10.1103/PhysRevB.33.2861     CHELIKOWSKY JR, 1986, PHYS REV     CHELIKOWSKY JR, 1984, PHYS REV B, V29, P3470, DOI 10.1103/PhysRevB.29.3470     VANDERBILT D, 1984, PHYS REV B, V30, P6118, DOI 10.1103/PhysRevB.30.6118     FROYEN S, 1983, PHYS REV B, V28, P3258, DOI 10.1103/PhysRevB.28.3258     NORTHRUP JE, 1983, PHYS REV B, V27, P6553, DOI 10.1103/PhysRevB.27.6553     BAUBLITZ M, 1982, THESIS CORNELL U ITH     CHADI DJ, 1982, PHYS REV B, V26, P4762, DOI 10.1103/PhysRevB.26.4762     PANDEY KC, 1982, PHYS REV B, V25, P4338, DOI 10.1103/PhysRevB.25.4338     RUOFF AL, 1981, PHYSICS SOLIDS PRESS, P81     VES S, 1981, PHYS REV B, V24, P3073, DOI 10.1103/PhysRevB.24.3073     ONODERA A, 1980, J APPL PHYS, V51, P2581, DOI 10.1063/1.327984     HAMANN DR, 1979, PHYS REV LETT, V43, P1494, DOI 10.1103/PhysRevLett.43.1494     IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009     PIERMARINI GJ, 1979, SOLID STATE COMMUN, V32, P275, DOI 10.1016/0038-1098(79)90946-3     YU SC, 1978, SOLID STATE COMMUN, V25, P49, DOI 10.1016/0038-1098(78)91168-7     CHELIKOWSKY JR, 1976, PHYS REV B, V14, P556, DOI 10.1103/PhysRevB.14.556     PISTORIUS CWF, 1976, PROGR SOLID STATE CH, V11, P1, DOI 10.1016/0079-6786(76)90012-1     WANAGEL J, 1976, J APPL PHYS, V47, P2821, DOI 10.1063/1.323078     PIERMARINI GJ, 1975, REV SCI INSTRUM, V46, P973, DOI 10.1063/1.1134381     VANVECHT.JA, 1973, PHYS REV B, V7, P1479, DOI 10.1103/PhysRevB.7.1479     PHILLIPS JC, 1970, REV MOD PHYS, V42, P317, DOI 10.1103/RevModPhys.42.317     KEATING PN, 1966, PHYS REV, V145, P637, DOI 10.1103/PhysRev.145.637     SHAM LJ, 1966, PHYS REV, V145, P561, DOI 10.1103/PhysRev.145.561     KOHN W, 1965, PHYS REV, V140, P1133     BASSETT WA, 1964, AM MINERAL, V50, P1576     DAVIS BL, 1964, SCIENCE, V146, P519, DOI 10.1126/science.146.3643.519     SEIWATZ R, 1964, SURF SCI, V2, P473, DOI 10.1016/0039-6028(64)90089-5     JAMIESON JC, 1963, SCIENCE, V139, P845, DOI 10.1126/science.139.3557.845     JAYARAMAN A, 1963, PHYS REV, V130, P2277, DOI 10.1103/PhysRev.130.2277     MINOMURA S, 1962, J PHYS CHEM SOLIDS, V23, P451, DOI 10.1016/0022-3697(62)90085-9     SAMARA GA, 1962, J PHYS CHEM SOLIDS, V23, P457, DOI 10.1016/0022-3697(62)90086-0     HANEMAN D, 1961, PHYS REV, V121, P1093, DOI 10.1103/PhysRev.121.1093     JAYARAMAN A, 1961, NATURE, V191, P1289     MURNAGHAN FD, 1937, AM J MATH, V49, P235CHELIKOWSKY, JR CHOU, MYSPRINGER VERLAGNEW YORK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">CHELIKOWSKY, JR (reprint author), EXXON RES &amp; ENGN CO,CORP RES SCI LABS,ANNANDALE,NJ 08801, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Cohen, M. L.</style></author><author><style face="normal" font="default" size="100%">Louie, S. G.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">THEORETICAL COMPTON PROFILES OF GRAPHITE AND LIC6</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1986</style></year><pub-dates><date><style  face="normal" font="default" size="100%">May</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1986C337800007</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">10</style></number><volume><style face="normal" font="default" size="100%">33</style></volume><pages><style face="normal" font="default" size="100%">6619-6626</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1986C337800007</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: C3378Times Cited: 30Cited Reference Count: 40Cited References:      BAUER GEW, 1985, PHYS REV B, V31, P681, DOI 10.1103/PhysRevB.31.681     LOUPIAS G, 1985, SOLID STATE COMMUN, V55, P299, DOI 10.1016/0038-1098(85)90612-X     TYK R, 1985, PHYS REV B, V32, P2625, DOI 10.1103/PhysRevB.32.2625     CHOU MY, 1984, PHYS REV B, V30, P1062, DOI 10.1103/PhysRevB.30.1062     LOUPIAS G, 1984, J PHYS LETT-PARIS, V45, pL301     VASUDEVAN S, 1984, P ROY SOC LOND A MAT, V391, P109, DOI 10.1098/rspa.1984.0006     WILLIAMS BG, 1984, P ROY SOC LOND A MAT, V393, P409, DOI 10.1098/rspa.1984.0065     BAUER GEW, 1983, SOLID STATE COMMUN, V47, P673, DOI 10.1016/0038-1098(83)90631-2     CHOU MY, 1983, PHYS REV B, V28, P1696, DOI 10.1103/PhysRevB.28.1696     HAGUE CF, 1983, SOLID STATE COMMUN, V48, P1, DOI 10.1016/0038-1098(83)90170-9     HOLZWARTH NAW, 1983, PHYS REV B, V28, P1013, DOI 10.1103/PhysRevB.28.1013     MARINOS C, 1983, SOLID STATE COMMUN, V47, P645, DOI 10.1016/0038-1098(83)90769-X     CHOU MY, 1982, PHYS REV LETT, V59, P1452     COHEN ML, 1982, PHYS SCRIPTA, VT1, P5, DOI 10.1088/0031-8949/1982/T1/001     GUBLER UM, 1982, SOLID STATE COMMUN, V44, P1621, DOI 10.1016/0038-1098(82)90693-7     HOLZWARTH NAW, 1982, PHYS REV B, V26, P5382, DOI 10.1103/PhysRevB.26.5382     KASOWSKI RV, 1982, PHYS REV B, V25, P4189, DOI 10.1103/PhysRevB.25.4189     TATAR RC, 1982, PHYS REV B, V25, P4126, DOI 10.1103/PhysRevB.25.4126     WILLIAMS BG, 1982, J PHYS C SOLID STATE, V15, P6881, DOI 10.1088/0022-3719/15/34/003     DRESSELHAUS MS, 1981, ADV PHYS, V30, P139, DOI 10.1080/00018738100101367     KELLY BT, 1981, PHYSICS GRAPHITE     CARTIER E, 1980, SOLID STATE COMMUN, V33, P1127     CONARD J, 1980, PHYSICA B &amp;amp; C, V99, P521, DOI 10.1016/0378-4363(80)90289-2     EBERHARDT W, 1980, PHYS REV LETT, V44, P200, DOI 10.1103/PhysRevLett.44.200     OELHAFEN P, 1980, PHYS REV LETT, V44, P197, DOI 10.1103/PhysRevLett.44.197     WERTHEIM GK, 1980, SOLID STATE COMMUN, V33, P1127, DOI 10.1016/0038-1098(80)91089-3     LOUIE SG, 1979, PHYS REV B, V19, P1774, DOI 10.1103/PhysRevB.19.1774     HOLZWARTH NAW, 1978, PHYS REV B, V18, P5190, DOI 10.1103/PhysRevB.18.5190     WILLIAMS B, 1977, COMPTON SCATTERING     PAAKKARI TLP, 1974, PHYS FENN, V9, P185     REED WA, 1974, PHYS REV B, V10, P1507, DOI 10.1103/PhysRevB.10.1507     LEHMANN G, 1972, PHYS STATUS SOLIDI B, V54, P469, DOI 10.1002/pssb.2220540211     EISENBER.P, 1971, PHYS REV LETT, V27, P1413, DOI 10.1103/PhysRevLett.27.1413     EISENBER.P, 1970, PHYS REV A, V2, P415, DOI 10.1103/PhysRevA.2.415     COOPER M, 1967, PHILOS MAG, V5, P1201     KOHN W, 1965, PHYS REV, V140, P1133     PLATZMAN PM, 1965, PHYS REV, V139, pA410, DOI 10.1103/PhysRev.139.A410     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     BERKO S, 1957, PHYS REV, V106, P824, DOI 10.1103/PhysRev.106.824     Hicks BL, 1940, PHYS REV, V57, P665, DOI 10.1103/PhysRev.57.665CHOU, MY COHEN, ML LOUIE, SGAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,MAT &amp; MOLEC RES DIV,BERKELEY,CA 94720.CHOU, MY (reprint author), UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Cohen, M. L.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">ABINITIO STUDY OF THE STRUCTURAL-PROPERTIES OF MAGNESIUM</style></title><secondary-title><style face="normal" font="default" size="100%">Solid State Communications</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Solid State Commun.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1986</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Mar</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1986A163500002</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">10</style></number><volume><style face="normal" font="default" size="100%">57</style></volume><pages><style face="normal" font="default" size="100%">785-788</style></pages><isbn><style face="normal" font="default" size="100%">0038-1098</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1986A163500002</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: A1635Times Cited: 21Cited Reference Count: 23Cited References:      BONDYBEY VE, 1984, J CHEM PHYS, V80, P568, DOI 10.1063/1.446434     JENSEN E, 1984, PHYS REV B, V30, P5500, DOI 10.1103/PhysRevB.30.5500     CHOU MY, 1983, PHYS REV B, V28, P4179, DOI 10.1103/PhysRevB.28.4179     CHOU MY, 1982, PHYS REV LETT, V49, P1452, DOI 10.1103/PhysRevLett.49.1452     COHEN ML, 1982, PHYS SCRIPTA, VT1, P5, DOI 10.1088/0031-8949/1982/T1/001     YIN MT, 1982, PHYS REV B, V26, P5668, DOI 10.1103/PhysRevB.26.5668     YIN MT, 1981, PHYS REV B, V24, P6121, DOI 10.1103/PhysRevB.24.6121     IHM J, 1980, J PHYS C SOLID STATE, V13, P3095, DOI 10.1088/0022-3719/13/16/516     HAMANN DR, 1979, PHYS REV LETT, V43, P1494, DOI 10.1103/PhysRevLett.43.1494     IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009     JONES RO, 1979, J CHEM PHYS, V71, P1300, DOI 10.1063/1.438430     VIDAL CR, 1977, J MOL SPECTROSC, V65, P46, DOI 10.1016/0022-2852(77)90357-5     KITTEL C, 1976, INTRO SOLID STATE PH, P31     JANAK JF, 1975, PHYS REV B, V12, P1257, DOI 10.1103/PhysRevB.12.1257     BALFOUR WJ, 1970, CAN J PHYS, V48, P901     COHEN ML, 1970, SOLID STATE PHYS, V24, P37, DOI 10.1016/S0081-1947(08)60070-3     ANDERSON OL, 1966, J PHYS CHEM SOLIDS, V27, P547, DOI 10.1016/0022-3697(66)90199-5     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     AMONENKO VM, 1962, PHYS MET METALLOGR, V14, P47     KOSTER W, 1961, METALL REV, V6, P1     Murnaghan FD, 1944, P NATL ACAD SCI USA, V30, P244, DOI 10.1073/pnas.30.9.244     Wigner E, 1934, PHYS REV, V46, P1002, DOI 10.1103/PhysRev.46.1002CHOU, MY COHEN, MLPERGAMON-ELSEVIER SCIENCE LTDOXFORD&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT &amp; MOLEC RES,BERKELEY,CA 94720.CHOU, MY (reprint author), UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Sheng, P.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Cohen, M. L.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">ELASTIC JELLIUM SPHERE IN A STATIC ELECTRIC-FIELD</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1986</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jul</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1986D348400026</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">2</style></number><volume><style face="normal" font="default" size="100%">34</style></volume><pages><style face="normal" font="default" size="100%">732-739</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1986D348400026</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: D3484Times Cited: 8Cited Reference Count: 10Cited References:      KNIGHT WD, 1985, PHYS REV B, V31, P2539, DOI 10.1103/PhysRevB.31.2539     PUSKA MJ, 1985, PHYS REV B, V31, P3486, DOI 10.1103/PhysRevB.31.3486     SHENG P, 1985, PHYS REV B, V31, P4906, DOI 10.1103/PhysRevB.31.4906     BECK DE, 1984, PHYS REV B, V30, P6935, DOI 10.1103/PhysRevB.30.6935     EKARDT W, 1984, PHYS REV LETT, V52, P1925, DOI 10.1103/PhysRevLett.52.1925     KNIGHT WD, 1984, PHYS REV LETT, V52, P2141, DOI 10.1103/PhysRevLett.52.2141     KOHN W, 1983, THEORY INHOMOGENEOUS, P75     SNIDER DR, 1983, PHYS REV B, V28, P5702, DOI 10.1103/PhysRevB.28.5702     KITTEL C, 1976, INTRO SOLID STATE PH, P154     MORSE PM, 1953, METHODS THEORETICAL, V2, P1759SHENG, P CHOU, MY COHEN, MLAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV CALIF BERKELEY,BERKELEY,CA 94720. UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT &amp; MOLEC RES,BERKELEY,CA 94720.SHENG, P (reprint author), EXXON RES &amp; ENGN CO,CORP RES SCI LABS,ANNANDALE,NJ 08801, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Cohen, M. L.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">ELECTRONIC SHELL STRUCTURE IN SIMPLE METAL-CLUSTERS</style></title><secondary-title><style face="normal" font="default" size="100%">Physics Letters A</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Lett. A</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1986</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jan</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1986AZD4200007</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">8</style></number><volume><style face="normal" font="default" size="100%">113</style></volume><pages><style face="normal" font="default" size="100%">420-424</style></pages><isbn><style face="normal" font="default" size="100%">0375-9601</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1986AZD4200007</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: AZD42Times Cited: 119Cited Reference Count: 27Cited References:      CLELAND AN, 1985, SOLID STATE COMMUN, V55, P35, DOI 10.1016/0038-1098(85)91100-7     CLEMENGER K, 1985, B AM PHYS SOC, V30, P423     KNIGHT WD, 1985, SOLID STATE COMMUN, V53, P445, DOI 10.1016/0038-1098(85)91053-1     MARTINS JL, 1985, PHYS REV B, V31, P1804, DOI 10.1103/PhysRevB.31.1804     BECK DE, 1984, SOLID STATE COMMUN, V49, P381, DOI 10.1016/0038-1098(84)90592-1     CHOU MY, 1984, SOLID STATE COMMUN, V52, P645, DOI 10.1016/0038-1098(84)90725-7     EKARDT W, 1984, PHYS REV B, V29, P1558, DOI 10.1103/PhysRevB.29.1558     HARRIS IA, 1984, PHYS REV LETT, V53, P2390, DOI 10.1103/PhysRevLett.53.2390     KNIGHT WD, 1984, PHYS REV LETT, V52, P2141, DOI 10.1103/PhysRevLett.52.2141     MARTINS JL, 1984, PHYS REV LETT, V53, P655, DOI 10.1103/PhysRevLett.53.655     ROHLFING EA, 1984, J CHEM PHYS, V81, P3322, DOI 10.1063/1.447994     TSONG TT, 1984, APPL PHYS LETT, V45, P1149, DOI 10.1063/1.95018     DING A, 1983, CHEM PHYS LETT, V94, P54, DOI 10.1016/0009-2614(83)87209-1     FLAD J, 1983, CHEM PHYS, V75, P331, DOI 10.1016/0301-0104(83)85201-X     STEPHENS PW, 1983, PHYS REV LETT, V51, P1538, DOI 10.1103/PhysRevLett.51.1538     KAPPES MM, 1982, CHEM PHYS LETT, V91, P413, DOI 10.1016/0009-2614(82)83080-7     ECHT O, 1981, PHYS REV LETT, V47, P1121, DOI 10.1103/PhysRevLett.47.1121     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048, 1981, SURF SCI, V106     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     FLAD J, 1979, J CHEM PHYS, V71, P3042, DOI 10.1063/1.438710     MELIUS CF, 1978, SOLID STATE COMMUN, V28, P501, DOI 10.1016/0038-1098(78)90475-1     KITTEL C, 1976, INTRO SOLID STATE PH, P154     LANG ND, 1971, PHYS REV B, V3, P1215, DOI 10.1103/PhysRevB.3.1215     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, P864     BLOOMFIELD LA, UNPUBCHOU, MY COHEN, MLELSEVIER SCIENCE BVAMSTERDAM&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT &amp; MOLEC RES,BERKELEY,CA 94720.CHOU, MY (reprint author), UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Richardson, S. L.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Cohen, M. L.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">GROUND-STATE PROPERTIES OF BE2 - A PSEUDOPOTENTIAL LOCAL-DENSITY APPROACH</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review A</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. A</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1985</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1985AGU1900069</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">5</style></number><volume><style face="normal" font="default" size="100%">31</style></volume><pages><style face="normal" font="default" size="100%">3444-3446</style></pages><isbn><style face="normal" font="default" size="100%">1050-2947</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Note</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1985AGU1900069</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: AGU19Times Cited: 2Cited Reference Count: 34Cited References:      BAUSCHLICHER CW, 1984, J CHEM PHYS, V80, P334, DOI 10.1063/1.446451     BONDYBEY VE, 1984, J CHEM PHYS, V80, P568, DOI 10.1063/1.446434     CHOU MY, 1983, PHYS REV B, V28, P4179, DOI 10.1103/PhysRevB.28.4179     HARRISON RJ, 1983, CHEM PHYS LETT, V98, P97, DOI 10.1016/0009-2614(83)87105-X     LENGSFIELD BH, 1983, J CHEM PHYS, V79, P1891, DOI 10.1063/1.445966     NORTHRUP JE, 1983, PHYS REV A, V28, P1945, DOI 10.1103/PhysRevA.28.1945     NORTHRUP JE, 1983, CHEM PHYS LETT, V102, P440, DOI 10.1016/0009-2614(83)87441-7     PAINTER GS, 1982, PHYS REV B, V26, P1781, DOI 10.1103/PhysRevB.26.1781     CHILES RA, 1981, J CHEM PHYS, V74, P4544, DOI 10.1063/1.441643     HARRIS J, 1981, J CHEM PHYS, V75, P3904, DOI 10.1063/1.442546     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048     BLOMBERG MRA, 1980, INT J QUANTUM CHEM S, V14, P229     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     JANKOWSKI K, 1980, INT J QUANTUM CHEM, V18, P1243, DOI 10.1002/qua.560180511     LIU B, 1980, J CHEM PHYS, V72, P3418, DOI 10.1063/1.439528     HAMANN DR, 1979, PHYS REV LETT, V43, P1494, DOI 10.1103/PhysRevLett.43.1494     JONES RO, 1979, J CHEM PHYS, V71, P1300, DOI 10.1063/1.438430     KERKER GP, 1979, SOLID STATE COMMUN, V32, P309, DOI 10.1016/0038-1098(79)90953-0     BARTLETT RJ, 1978, INT J QUANTUM CHEM, V14, P561, DOI 10.1002/qua.560140504     BLOMBERG MRA, 1978, INT J QUANTUM CHEM, V14, P583, DOI 10.1002/qua.560140505     JORDAN KD, 1977, J CHEM PHYS, V67, P4027     DYKSTRA CE, 1976, J CHEM PHYS, V65, P5141, DOI 10.1063/1.433055     BROM JM, 1975, J CHEM PHYS, V62, P3122, DOI 10.1063/1.430926     COHEN ML, 1975, PHYS REV B, V12, P5575, DOI 10.1103/PhysRevB.12.5575     CADE PE, 1974, ATOM DATA NUCL DATA, V13, P339, DOI 10.1016/0092-640X(74)90006-0     HILDENBR.DL, 1969, J CHEM PHYS, V50, P5350, DOI 10.1063/1.1671053     BENDER CF, 1967, J CHEM PHYS, V47, P4972, DOI 10.1063/1.1701748     KOHN W, 1965, PHYS REV, V140, pA1135     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     RANSIL BJ, 1962, J CHEM PHYS, V36, P1127     NIKITIN OT, 1961, RUSS J INORG CHEM, V6, P111     CHUPKA WA, 1959, J CHEM PHYS, V30, P827, DOI 10.1063/1.1730053     FURRY WH, 1931, PHYS REV, V38, P1615     BONDYBEY VE, COMMUNICATIONRICHARDSON, SL CHOU, MY COHEN, MLAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT &amp; MOLEC RES,BERKELEY,CA 94720.RICHARDSON, SL (reprint author), UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Cohen, M. L.</style></author><author><style face="normal" font="default" size="100%">Louie, S. G.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">THEORETICAL-STUDY OF STACKING-FAULTS IN SILICON</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1985</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1985AWE9100042</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">12</style></number><volume><style face="normal" font="default" size="100%">32</style></volume><pages><style face="normal" font="default" size="100%">7979-7987</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1985AWE9100042</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: AWE91Times Cited: 82Cited Reference Count: 36Cited References:      WEBER ER, 1983, J PHYS-PARIS, V44, P319     ALTMANN SL, 1982, J PHYS C SOLID STATE, V15, P5581, DOI 10.1088/0022-3719/15/27/014     COHEN ML, 1982, PHYS SCRIPTA, VT1, P5, DOI 10.1088/0031-8949/1982/T1/001     YIN MT, 1982, PHYS REV B, V26, P568     YIN MT, 1982, PHYS REV B, V26, P3259, DOI 10.1103/PhysRevB.26.3259     MARKLUND S, 1981, PHYS STATUS SOLIDI B, V108, P97, DOI 10.1002/pssb.2221080113     MATTHEISS LF, 1981, PHYS REV B, V23, P5384, DOI 10.1103/PhysRevB.23.5384     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048     SANCHEZDEHESA J, 1981, PHYS REV B, V24, P1006, DOI 10.1103/PhysRevB.24.1006     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     IHM J, 1980, J PHYS C SOLID STATE, V13, P3095, DOI 10.1088/0022-3719/13/16/516     CHADI DJ, 1979, PHYS REV B, V19, P2074, DOI 10.1103/PhysRevB.19.2074     FOLL H, 1979, PHILOS MAG A, V40, P497     GOTTSCHALK H, 1979, J PHYS-PARIS, V6, P127     HAMANN DR, 1979, PHYS REV LETT, V43, P1494, DOI 10.1103/PhysRevLett.43.1494     IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009     SPENCE JCH, 1979, PHILOS MAG A, V39, P59     KIMERLING LC, 1977, APPL PHYS LETT, V30, P217, DOI 10.1063/1.89355     KRAUSE CW, 1976, PHILOS MAG, V33, P207, DOI 10.1080/14786437608221106     GOMEZ A, 1975, PHILOS MAG, V31, P105, DOI 10.1080/14786437508229289     WEIGEL C, 1975, PHYS STATUS SOLIDI B, V71, P701, DOI 10.1002/pssb.2220710232     CHELIKOWSKY JR, 1974, PHYS REV B, V10, P5095, DOI 10.1103/PhysRevB.10.5095     CHEN LJ, 1974, PHILOS MAG, V29, P1, DOI 10.1080/14786437408213549     DONOHUE J, 1974, STRUCTURES ELEMENTS     CULLIS AG, 1973, J MICROSC-OXFORD, V98, P191     SLATER JC, 1972, J CHEM PHYS, V57, P2389, DOI 10.1063/1.1678599     RAY ILF, 1971, PROC R SOC LON SER-A, V325, P543, DOI 10.1098/rspa.1971.0184     RAY ILF, 1970, PHILOS MAG, V22, P853, DOI 10.1080/14786437008220953     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     MCSKIMIN HJ, 1964, J APPL PHYS, V35, P2161, DOI 10.1063/1.1702809     MCSKIMIN HJ, 1963, J APPL PHYS, V34, P651, DOI 10.1063/1.1729323     MCSKIMIN HJ, 1953, J APPL PHYS, V24, P988, DOI 10.1063/1.1721449     Feynman RP, 1939, PHYS REV, V56, P340, DOI 10.1103/PhysRev.56.340     HELLMANN H, 1937, EINFUHRUNG QUANTENCH, P285     BREWER L, UNPUBCHOU, MY COHEN, ML LOUIE, SGAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT &amp; MOLEC RES,BERKELEY,CA 94720.CHOU, MY (reprint author), UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Jensen, E.</style></author><author><style face="normal" font="default" size="100%">Bartynski, R. A.</style></author><author><style face="normal" font="default" size="100%">Gustafsson, T.</style></author><author><style face="normal" font="default" size="100%">Plummer, E. W.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Cohen, M. L.</style></author><author><style face="normal" font="default" size="100%">Hoflund, G. B.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">ANGLE-RESOLVED PHOTOEMISSION-STUDY OF THE ELECTRONIC-STRUCTURE OF BERYLLIUM - BULK BAND DISPERSIONS AND MANY-ELECTRON EFFECTS</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1984</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1984TS21800010</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">10</style></number><volume><style face="normal" font="default" size="100%">30</style></volume><pages><style face="normal" font="default" size="100%">5500-5507</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1984TS21800010</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: TS218Times Cited: 33Cited Reference Count: 49Cited References:      JENSEN E, 1984, PHYS REV LETT, V52, P2172, DOI 10.1103/PhysRevLett.52.2172     KARLSSON UO, 1984, SOLID STATE COMMUN, V49, P711, DOI 10.1016/0038-1098(84)90226-6     CHOU MY, 1983, PHYS REV B, V28, P1696, DOI 10.1103/PhysRevB.28.1696     CHOU MY, 1983, PHYS REV B, V28, P4179, DOI 10.1103/PhysRevB.28.4179     HIMPSEL FJ, 1983, ADV PHYS, V32, P1, DOI 10.1080/00018738300101521     LEVINSON HJ, 1983, PHYS REV B, V27, P727, DOI 10.1103/PhysRevB.27.727     MAGUIRE HG, 1983, SOLID STATE COMMUN, V45, P71, DOI 10.1016/0038-1098(83)90343-5     WANG CS, 1983, PHYS REV LETT, V51, P597, DOI 10.1103/PhysRevLett.51.597     COHEN ML, 1982, PHYS SCRIPTA, VT1, P5, DOI 10.1088/0031-8949/1982/T1/001     DOVESI R, 1982, PHYS REV B, V25, P3731, DOI 10.1103/PhysRevB.25.3731     PLUMMER EW, 1982, ADV CHEM PHYS, V49, P533, DOI 10.1002/9780470142691.ch8     YIN MT, 1982, PHYS REV B, V26, P3259, DOI 10.1103/PhysRevB.26.3259     YIN MT, 1982, PHYS REV B, V26, P5668, DOI 10.1103/PhysRevB.26.5668     KERKER GP, 1981, PHYS REV B, V24, P3468, DOI 10.1103/PhysRevB.24.3468     LAM PK, 1981, PHYS REV B, V24, P4224, DOI 10.1103/PhysRevB.24.4224     IHM J, 1980, J PHYS C SOLID STATE, V13, P3095, DOI 10.1088/0022-3719/13/16/516     TONNER BP, 1980, NUCL INSTRUM METHODS, V172, P133, DOI 10.1016/0029-554X(80)90622-9     HAMANN DR, 1979, PHYS REV LETT, V43, P1494, DOI 10.1103/PhysRevLett.43.1494     IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009     KNAPP JA, 1979, PHYS REV B, V19, P4952, DOI 10.1103/PhysRevB.19.4952     ALLYN CL, 1978, REV SCI INSTRUM, V49, P1197, DOI 10.1063/1.1135547     PENDRY JB, 1978, PHOTOEMISSION ELECTR, P64     WILK L, 1978, CAN J PHYS, V58, P266     HOCHST H, 1977, PHYS LETT A, V60, P69, DOI 10.1016/0375-9601(77)90324-3     WATSON RE, 1976, PHYS REV B, V13, P1463, DOI 10.1103/PhysRevB.13.1463     ARBMAN G, 1975, J PHYS F MET PHYS, V5, P1155, DOI 10.1088/0305-4608/5/6/018     CHATTERJEE S, 1975, J PHYS F MET PHYS, V5, P2089, DOI 10.1088/0305-4608/5/11/020     PARDEE WJ, 1975, PHYS REV B, V11, P3614, DOI 10.1103/PhysRevB.11.3614     GUSTAFSSON T, 1974, J PHYS F MET PHYS, V4, P2351, DOI 10.1088/0305-4608/4/12/029     NILSSON PO, 1974, J PHYS F MET PHYS, V4, P1937, DOI 10.1088/0305-4608/4/11/019     INOUE ST, 1973, J PHYS SOC JPN, V35, P677, DOI 10.1143/JPSJ.35.677     JENKINS LH, 1973, SOLID STATE COMMUN, V12, P1149, DOI 10.1016/0038-1098(73)90132-4     TAUT M, 1972, PHYS STATUS SOLIDI B, V54, P149, DOI 10.1002/pssb.2220540113     HEDIN L, 1971, J PHYS PART C SOLID, V4, P2064, DOI 10.1088/0022-3719/4/14/022     HEDIN L, 1969, SOLID STATE PHYS, V23, P1     LUNDQVIS.BI, 1969, PHYS STATUS SOLIDI, V32, P273, DOI 10.1002/pssb.19690320130     TRIPP JH, 1969, PHYS REV, V180, P669, DOI 10.1103/PhysRev.180.669     TERRELL JH, 1966, PHYS REV, V149, P526, DOI 10.1103/PhysRev.149.526     HEDIN L, 1965, PHYS REV, V139, pA796, DOI 10.1103/PhysRev.139.A796     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, P864     LOUCKS TL, 1963, PHYS REV A, V133, P819     CORNWELL JF, 1961, PROC R SOC LON SER-A, V261, P551, DOI 10.1098/rspa.1961.0095     JAQUES R, 1956, CAH PHYS, V70, P1     JAQUES R, 1956, CAH PHYS, V71, P31     Herring C, 1942, J FRANKL INST, V233, P525, DOI 10.1016/S0016-0032(42)90462-9     Herring C, 1940, PHYS REV, V58, P132, DOI 10.1103/PhysRev.58.132     Wigner E, 1934, PHYS REV, V46, P1002, DOI 10.1103/PhysRev.46.1002     BARTYNSKI RA, UNPUBJENSEN, E BARTYNSKI, RA GUSTAFSSON, T PLUMMER, EW CHOU, MY COHEN, ML HOFLUND, GBAMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV PENN, RES STRUCT MATTER LAB, PHILADELPHIA, PA 19104 USA. UNIV CALIF BERKELEY, DEPT PHYS, BERKELEY, CA 94720 USA. UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB, DIV MAT &amp; MOLEC RES, BERKELEY, CA 94720 USA. UNIV FLORIDA, DEPT CHEM ENGN, GAINESVILLE, FL 32611 USA.JENSEN, E (reprint author), UNIV PENN, DEPT PHYS, PHILADELPHIA, PA 19104 USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Louie, S. G.</style></author><author><style face="normal" font="default" size="100%">Cohen, M. L.</style></author><author><style face="normal" font="default" size="100%">Holzwarth, N. A. W.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">ELECTRON MOMENTUM DISTRIBUTION IN GRAPHITE AND LITHIUM-INTERCALATED GRAPHITE</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1984</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1984TA51400083</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">2</style></number><volume><style face="normal" font="default" size="100%">30</style></volume><pages><style face="normal" font="default" size="100%">1062-1064</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Note</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1984TA51400083</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: TA514Times Cited: 21Cited Reference Count: 24Cited References:      BAUER GEW, 1983, SOLID STATE COMMUN, V47, P673, DOI 10.1016/0038-1098(83)90631-2     CHOU MY, 1983, PHYS REV B, V28, P1696, DOI 10.1103/PhysRevB.28.1696     FAUSTER T, 1983, PHYS REV LETT, V51, P430, DOI 10.1103/PhysRevLett.51.430     HOLZWARTH NAW, 1983, PHYS REV B, V28, P1013, DOI 10.1103/PhysRevB.28.1013     HOLZWARTH NAW, 1982, PHYS REV B, V26, P5382, DOI 10.1103/PhysRevB.26.5382     TATAR RC, 1982, PHYS REV B, V25, P4126, DOI 10.1103/PhysRevB.25.4126     CARTIER E, 1981, SOLID STATE COMMUN, V38, P985, DOI 10.1016/0038-1098(81)90793-6     DRESSELHAUS MS, 1981, ADV PHYS, V30, P139, DOI 10.1080/00018738100101367     EBERHARDT W, 1980, PHYS REV LETT, V44, P200, DOI 10.1103/PhysRevLett.44.200     ROSSATMIGNOD J, 1980, SYNTHETIC MET, V2, P143, DOI 10.1016/0379-6779(80)90039-9     WERTHEIM GK, 1980, SOLID STATE COMMUN, V33, P1127, DOI 10.1016/0038-1098(80)91089-3     HAMANN DR, 1979, PHYS REV LETT, V43, P1494, DOI 10.1103/PhysRevLett.43.1494     LOUIE SG, 1979, PHYS REV B, V19, P1774, DOI 10.1103/PhysRevB.19.1774     FISCHER JE, 1978, PHYS TODAY, V31, P36     GUERARD D, 1975, CARBON, V13, P337, DOI 10.1016/0008-6223(75)90040-8     REED WA, 1974, PHYS REV B, V10, P1507, DOI 10.1103/PhysRevB.10.1507     LEHMANN G, 1972, PHYS STATUS SOLIDI B, V54, P469, DOI 10.1002/pssb.2220540211     HEDIN L, 1971, J PHYS PART C SOLID, V4, P2064, DOI 10.1088/0022-3719/4/14/022     COHEN ML, 1970, SOLID STATE PHYS, V24, P37, DOI 10.1016/S0081-1947(08)60070-3     EISENBER.P, 1970, PHYS REV A, V2, P415, DOI 10.1103/PhysRevA.2.415     KOHN W, 1965, PHYS REV, V140, P1133     PLATZMAN PM, 1965, PHYS REV, V139, pA410, DOI 10.1103/PhysRev.139.A410     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     LOUPIAS G, COMMUNICATIONCHOU, MY LOUIE, SG COHEN, ML HOLZWARTH, NAWAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT &amp; MOLEC RES,BERKELEY,CA 94720. WAKE FOREST UNIV,DEPT PHYS,WINSTON SALEM,NC 27109.CHOU, MY (reprint author), UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Knight, W. D.</style></author><author><style face="normal" font="default" size="100%">Clemenger, K.</style></author><author><style face="normal" font="default" size="100%">Deheer, W. A.</style></author><author><style face="normal" font="default" size="100%">Saunders, W. A.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Cohen, M. L.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">ELECTRONIC SHELL STRUCTURE AND ABUNDANCES OF SODIUM CLUSTERS</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review Letters</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. Lett.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1984</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1984SU57700012</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">24</style></number><volume><style face="normal" font="default" size="100%">52</style></volume><pages><style face="normal" font="default" size="100%">2141-2143</style></pages><isbn><style face="normal" font="default" size="100%">0031-9007</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1984SU57700012</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: SU577Times Cited: 1381Cited Reference Count: 15Cited References:      DING A, 1983, CHEM PHYS LETT, V94, P54, DOI 10.1016/0009-2614(83)87209-1     STEPHENS PW, 1983, PHYS REV LETT, V51, P1538, DOI 10.1103/PhysRevLett.51.1538     KAPPES MM, 1982, CHEM PHYS LETT, V91, P413, DOI 10.1016/0009-2614(82)83080-7     LOUIE SG, 1982, PHYS REV B, V26, P1738, DOI 10.1103/PhysRevB.26.1738     WOOD DM, 1982, PHYS REV B, V25, P6255, DOI 10.1103/PhysRevB.25.6255     ECHT O, 1981, PHYS REV LETT, V47, P1121, DOI 10.1103/PhysRevLett.47.1121     BARKER JA, 1977, J PHYSIQUE S7, V38, P37     ASHCROFT NW, 1976, SOLID STATE PHYS, P285     LARSEN RA, 1974, REV SCI INSTRUM, V45, P1511, DOI 10.1063/1.1686549     GERLACH RL, 1970, SURF SCI, V19, P403, DOI 10.1016/0039-6028(70)90050-6     LANG ND, 1970, PHYS REV B, V1, P4555, DOI 10.1103/PhysRevB.1.4555     ANDERSON JB, 1967, ENTROPIE, V18, P33     KUBO R, 1962, J PHYS SOC JPN, V17, P975, DOI 10.1143/JPSJ.17.975     DALY NR, 1960, REV SCI INSTRUM, V31, P264, DOI 10.1063/1.1716953     DEHEER WA, UNPUBKNIGHT, WD CLEMENGER, K DEHEER, WA SAUNDERS, WA CHOU, MY COHEN, MLAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV OXFORD,CLARENDON LAB,OXFORD,ENGLAND. UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT &amp; MOLEC RES,BERKELEY,CA 94720.KNIGHT, WD (reprint author), UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Lam, P. K.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Cohen, M. L.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">TEMPERATURE-INDUCED AND PRESSURE-INDUCED CRYSTAL PHASE-TRANSITIONS IN BE</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physics C-Solid State Physics</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">1984</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1984SP82200006</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">12</style></number><volume><style face="normal" font="default" size="100%">17</style></volume><pages><style face="normal" font="default" size="100%">2065-2073</style></pages><isbn><style face="normal" font="default" size="100%">0022-3719</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1984SP82200006</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: SP822Times Cited: 20Cited Reference Count: 22Cited References:      MING LC, 1984, J PHYS F MET PHYS, V14, pL1, DOI 10.1088/0305-4608/14/1/001     LAM PK, 1983, PHYS REV B, V27, P5986, DOI 10.1103/PhysRevB.27.5986     MCMAHAN AK, 1983, PHYS REV B, V27, P3235, DOI 10.1103/PhysRevB.27.3235     CHOU MY, 1982, PHYS REV LETT, V49, P1452, DOI 10.1103/PhysRevLett.49.1452     CHOU MY, 1982, SOLID STATE COMMUN, V42, P861, DOI 10.1016/0038-1098(82)90226-5     FROYEN S, 1982, SOLID STATE COMMUN, V43, P447, DOI 10.1016/0038-1098(82)91165-6     LAM PK, 1982, PHYS REV B, V25, P6139, DOI 10.1103/PhysRevB.25.6139     YIN MT, 1982, PHYS REV B, V25, P4317, DOI 10.1103/PhysRevB.25.4317     MCMAHAN AK, 1981, AIP C P, V78, P340     YIN MT, 1980, PHYS REV LETT, V45, P1004, DOI 10.1103/PhysRevLett.45.1004     ALDINGER F, 1979, BERYLLIUM SCI TECHNO, V1, P235     HAMANN DR, 1979, PHYS REV LETT, V43, P1494, DOI 10.1103/PhysRevLett.43.1494     FEYNMAN RP, 1972, STATISTICAL MECHANIC, P9     HEDIN L, 1971, J PHYS PART C SOLID, V4, P2064, DOI 10.1088/0022-3719/4/14/022     KITTEL C, 1971, INTRO SOLID STATE PH, P147     SILVERSM.DJ, 1970, PHYS REV B-SOLID ST, V1, P567, DOI 10.1103/PhysRevB.1.567     FRANCOIS M, 1965, 1965 P INT C MET BER, P201     KOHN W, 1965, PHYS REV, V140, P1133     REIF F, 1965, FUNDAMENTALS STAT TH, P294     GSCHNEIDNER KA, 1964, SOLID STATE PHYS, V16, P276     HOHENBERG P, 1964, PHYS REV B, V136, P864     WYCKOFF RWG, 1963, CRYST STRUCT, V1, P11LAM, PK CHOU, MY COHEN, MLIOP PUBLISHING LTDBRISTOL&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720. UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT &amp; MOLEC RES,BERKELEY,CA 94720.</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Cleland, A.</style></author><author><style face="normal" font="default" size="100%">Cohen, M. L.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">TOTAL ENERGIES, ABUNDANCES, AND ELECTRONIC SHELL STRUCTURE OF LITHIUM, SODIUM, AND POTASSIUM CLUSTERS</style></title><secondary-title><style face="normal" font="default" size="100%">Solid State Communications</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Solid State Commun.</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1984</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1984TQ43700004</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">7</style></number><volume><style face="normal" font="default" size="100%">52</style></volume><pages><style face="normal" font="default" size="100%">645-648</style></pages><isbn><style face="normal" font="default" size="100%">0038-1098</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1984TQ43700004</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: TQ437Times Cited: 134Cited Reference Count: 15Cited References:      BECK DE, 1984, SOLID STATE COMMUN, V49, P381, DOI 10.1016/0038-1098(84)90592-1     EKARDT W, 1984, PHYS REV B, V29, P1558, DOI 10.1103/PhysRevB.29.1558     KNIGHT WD, 1984, PHYS REV LETT, V52, P2141, DOI 10.1103/PhysRevLett.52.2141     FLAD J, 1983, CHEM PHYS, V75, P331, DOI 10.1016/0301-0104(83)85201-X     MARTINS JL, 1983, J CHEM PHYS, V78, P5646, DOI 10.1063/1.445446     COHEN ML, 1982, PHYS SCRIPTA, VT1, P5, DOI 10.1088/0031-8949/1982/T1/001     KAPPES MM, 1982, CHEM PHYS LETT, V91, P413, DOI 10.1016/0009-2614(82)83080-7     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     FLAD J, 1979, J CHEM PHYS, V71, P3042, DOI 10.1063/1.438710     HERRMANN A, 1978, J CHEM PHYS, V68, P2327, DOI 10.1063/1.436003     KITTEL C, 1976, INTRO SOLID STATE PH, P154     LANG ND, 1971, PHYS REV B, V3, P1215, DOI 10.1103/PhysRevB.3.1215     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864CHOU, MY CLELAND, A COHEN, MLPERGAMON-ELSEVIER SCIENCE LTDOXFORD&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MIKROBIOL,BERKELEY,CA 94720.CHOU, MY (reprint author), UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Lam, P. K.</style></author><author><style face="normal" font="default" size="100%">Cohen, M. L.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">ABINITIO STUDY OF STRUCTURAL AND ELECTRONIC-PROPERTIES OF BERYLLIUM</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1983</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1983RN37600010</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">8</style></number><volume><style face="normal" font="default" size="100%">28</style></volume><pages><style face="normal" font="default" size="100%">4179-4185</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1983RN37600010</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: RN376Times Cited: 97Cited Reference Count: 51Cited References:      CHOU MY, 1983, PHYS REV B, V28, P1696, DOI 10.1103/PhysRevB.28.1696     CHOU MY, 1982, PHYS REV LETT, V49, P1452, DOI 10.1103/PhysRevLett.49.1452     CHOU MY, 1982, SOLID STATE COMMUN, V42, P861, DOI 10.1016/0038-1098(82)90226-5     DOVESI R, 1982, PHYS REV B, V25, P3731, DOI 10.1103/PhysRevB.25.3731     YIN MT, 1982, PHYS REV B, V26, P5668, DOI 10.1103/PhysRevB.26.5668     IHM J, 1981, PHYS REV B, V23, P1576, DOI 10.1103/PhysRevB.23.1576     LAM PK, 1981, PHYS REV B, V24, P4224, DOI 10.1103/PhysRevB.24.4224     RENNERT P, 1981, PHYS STATUS SOLIDI B, V105, P567, DOI 10.1002/pssb.2221050216     YIN MT, 1981, PHYS REV B, V24, P6121, DOI 10.1103/PhysRevB.24.6121     IHM J, 1980, J PHYS C SOLID STATE, V13, P3095, DOI 10.1088/0022-3719/13/16/516     LARSEN FK, 1980, ACTA CRYSTALLOGR A, V36, P159, DOI 10.1107/S0567739480000356     YIN MT, 1980, PHYS REV LETT, V45, P1004, DOI 10.1103/PhysRevLett.45.1004     HAMANN DR, 1979, PHYS REV LETT, V43, P1494, DOI 10.1103/PhysRevLett.43.1494     HANSEN NK, 1979, Z PHYS B CON MAT, V35, P215, DOI 10.1007/BF01319841     IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009     YANG YW, 1978, ACTA CRYSTALLOGR A, V34, P61, DOI 10.1107/S0567739478000121     STEWART RF, 1977, ACTA CRYSTALLOGR A, V33, P33, DOI 10.1107/S0567739477000096     AIKALA O, 1976, PHILOS MAG, V33, P603, DOI 10.1080/14786437608221122     KITTEL C, 1976, INTRO SOLID STATE PH, P74     REED RW, 1976, PHYS REV B, V13, P3320, DOI 10.1103/PhysRevB.13.3320     CHATTERJEE S, 1975, J PHYS F MET PHYS, V5, P2089, DOI 10.1088/0305-4608/5/11/020     JANAK JF, 1975, PHYS REV B, V12, P1257, DOI 10.1103/PhysRevB.12.1257     VOZENILEK EF, 1975, PHYS REV B, V12, P1140, DOI 10.1103/PhysRevB.12.1140     INOUE ST, 1973, J PHYS SOC JPN, V35, P677, DOI 10.1143/JPSJ.35.677     BROWN PJ, 1972, PHILOS MAG, V26, P1377, DOI 10.1080/14786437208220349     KENNEDY TA, 1972, PHYS REV B, V6, P3906     TAUT M, 1972, PHYS STATUS SOLIDI B, V54, P149, DOI 10.1002/pssb.2220540113     TAUT M, 1972, PHYS STATUS SOLIDI B, V54, P149, DOI 10.1002/pssb.2220540113, 1972, AM I PHYSICS HDB     HEDIN L, 1971, J PHYS PART C SOLID, V4, P2064, DOI 10.1088/0022-3719/4/14/022     COHEN ML, 1970, SOLID STATE PHYS, V24, P37, DOI 10.1016/S0081-1947(08)60070-3     SILVERSM.DJ, 1970, PHYS REV B-SOLID ST, V1, P567, DOI 10.1103/PhysRevB.1.567     TESTARDI LR, 1970, PHYS REV B, V1, P3928, DOI 10.1103/PhysRevB.1.3928     TRIPP JH, 1969, PHYS REV, V180, P669, DOI 10.1103/PhysRev.180.669     ANDERSON OL, 1966, J PHYS CHEM SOLIDS, V27, P547, DOI 10.1016/0022-3697(66)90199-5     TERRELL JH, 1966, PHYS REV, V149, P526, DOI 10.1103/PhysRev.149.526     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     LOUCKS TL, 1964, PHYS REV A-GEN PHYS, V134, P1618     LOUCKS TL, 1964, PHYS REV A-GEN PHYS, V133, pA819, DOI 10.1103/PhysRev.133.A819     WATTS BR, 1964, PROC R SOC LON SER-A, V282, P521, DOI 10.1098/rspa.1964.0249     MACKAY KJH, 1963, J NUCL MATER, V8, P263, DOI 10.1016/0022-3115(63)90043-6     WATTS BR, 1963, PHYS LETT, V3, P284, DOI 10.1016/0031-9163(63)90262-2     AMONENKO VM, 1962, PHYS MET METALLOGR, V14, P47     AMONENKO VM, 1962, PHYS MET METALLOGR, V14, P47, 1961, METAL HDB, P10     JOSHI SK, 1960, P PHYS SOC LOND, V76, P295, DOI 10.1088/0370-1328/76/2/413     SMITH JF, 1960, J APPL PHYS, V31, P99, DOI 10.1063/1.1735427     BORN M, 1956, DYNAMICAL THEORY CRY     Murnaghan FD, 1944, P NATL ACAD SCI USA, V30, P244, DOI 10.1073/pnas.30.9.244     Wigner E, 1934, PHYS REV, V46, P1002, DOI 10.1103/PhysRev.46.1002     HANSEN N, UNPUB     LARSEN F, UNPUBCHOU, MY LAM, PK COHEN, MLAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT &amp; MOLEC RES,BERKELEY,CA 94720.CHOU, MY (reprint author), UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720, USA</style></auth-address></record><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Lam, P. K.</style></author><author><style face="normal" font="default" size="100%">Cohen, M. L.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">CALCULATION OF THE COMPTON PROFILE OF BERYLLIUM</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><dates><year><style  face="normal" font="default" size="100%">1983</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1983RC43900004</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">4</style></number><volume><style face="normal" font="default" size="100%">28</style></volume><pages><style face="normal" font="default" size="100%">1696-1700</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">n/a</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1983RC43900004</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: RC439Times Cited: 16Cited Reference Count: 28Cited References:      CHOU MY, 1982, PHYS REV LETT, V49, P1452, DOI 10.1103/PhysRevLett.49.1452     CHOU MY, 1982, SOLID STATE COMMUN, V42, P861, DOI 10.1016/0038-1098(82)90226-5     DOVESI R, 1982, Z PHYS B CON MAT, V47, P19, DOI 10.1007/BF01686178     DOVESI R, 1982, PHYS REV B, V25, P3731, DOI 10.1103/PhysRevB.25.3731     DOVESI R, 1982, PHILOS MAG B, V45, P601, DOI 10.1080/01418638208227613     RENNERT P, 1981, PHYS STATUS SOLIDI B, V105, P567, DOI 10.1002/pssb.2221050216     IHM J, 1980, J PHYS C SOLID STATE, V13, P3095, DOI 10.1088/0022-3719/13/16/516     LOUPIAS G, 1980, PHYS STATUS SOLIDI B, V102, P79, DOI 10.1002/pssb.2221020105     YIN MT, 1980, PHYS REV LETT, V45, P1004, DOI 10.1103/PhysRevLett.45.1004     HAMANN DR, 1979, PHYS REV LETT, V43, P1494, DOI 10.1103/PhysRevLett.43.1494     HANSEN NK, 1979, Z PHYS B CON MAT, V35, P215, DOI 10.1007/BF01319841     IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009     MANNINEN S, 1979, PHILOS MAG B, V40, P199, DOI 10.1080/13642817908246370     RENNERT P, 1978, PHYS STATUS SOLIDI B, V87, P221, DOI 10.1002/pssb.2220870126     AIKALA O, 1976, PHILOS MAG, V33, P603, DOI 10.1080/14786437608221122     CHADDAH P, 1976, PHYS LETT A, V56, P323, DOI 10.1016/0375-9601(76)90325-X     PHILLIPS WC, 1973, PHILOS MAG, V27, P87, DOI 10.1080/14786437308228916     LEHMANN G, 1972, PHYS STATUS SOLIDI B, V54, P469, DOI 10.1002/pssb.2220540211     CURRAT R, 1971, PHYS REV B, V3, P243, DOI 10.1103/PhysRevB.3.243     HEDIN L, 1971, J PHYS PART C SOLID, V4, P2064, DOI 10.1088/0022-3719/4/14/022     COHEN ML, 1970, SOLID STATE PHYS, V24, P37, DOI 10.1016/S0081-1947(08)60070-3     EISENBER.P, 1970, PHYS REV A, V2, P415, DOI 10.1103/PhysRevA.2.415     PHILLIPS WC, 1968, PHYS REV, V171, P790, DOI 10.1103/PhysRev.171.790     KOHN W, 1965, PHYS REV, V140, P1133     PLATZMAN PM, 1965, PHYS REV, V139, pA410, DOI 10.1103/PhysRev.139.A410     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     DANIEL E, 1960, PHYS REV, V120, P2041, DOI 10.1103/PhysRev.120.2041     CHOU MMC, UNPUB, P55506CHOU, MY LAM, PK COHEN, MLAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT &amp; MOLEC RES,BERKELEY,CA 94720.CHOU, MY (reprint author), UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720, USA</style></auth-address></record></records></xml>