@article {4532, title = {Creating a Nanoscale Lateral Junction in a Semiconductor Monolayer with a Large Built-in Potential}, journal = {ACS NANO}, volume = {17}, year = {2023}, note = {

n/a

}, pages = {6966-6972}, abstract = {

n/a

}, url = {https://doi.org/10.1021/acsnano.3c01082}, author = {Holbrook, Madisen and Yuxuan Chen and Hyunsue Kim and Lisa Frammolino and Liu, Mengke and Pan, Chi-Ruei and Chou, Mei-Yin and Chengdong Zhang and Shih, Chih-Kang} } @article {PhysRevB.105.195119, title = {Emergence of topological and trivial interface states in VSe2 films coupled to Bi2Se3}, journal = {Phys. Rev. B}, volume = {105}, year = {2022}, note = {

n/a

}, month = {May}, pages = {195119}, publisher = {American Physical Society}, abstract = {

n/a

}, doi = {10.1103/PhysRevB.105.195119}, url = {https://link.aps.org/doi/10.1103/PhysRevB.105.195119}, author = {Hlevyack, Joseph A. and Chan, Yang-Hao and Lin, Meng-Kai and He, Tao and Peng, Wei-Hsiang and Royal, Ellen C and Chou, Mei-Yin and Chiang, T. -C.} } @article {10.1063/5.0114386, title = {All-electrical valley filtering in graphene systems. I. A path to integrated electro-valleytronics}, journal = {Journal of Applied Physics}, volume = {132}, number = {16}, year = {2022}, note = {

164303

}, month = {10}, abstract = {

{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.}

}, issn = {0021-8979}, doi = {10.1063/5.0114386}, url = {https://doi.org/10.1063/5.0114386}, author = {Chen, Feng-Wu and Lue, Ning-Yuan and Chou, Mei-Yin and Wu, Yu-Shu G.} } @article {4528, title = {Dimensional crossover and symmetry transformation of charge density waves in VSe2}, journal = {Phys. Rev. B}, volume = {105}, year = {2022}, note = {

n/a

}, pages = {161404}, abstract = {

n/a

}, url = {https://doi.org/10.1103/PhysRevB.105.L161404}, author = {P. Chen and Chan, Y. -H. and R.-Y. Liu and Zhang, H. -T. and Gao, Q and Fedorov, A. -V. and M.-Y. Chou and Chiang, T. -C.} } @article {4529, title = {Emergence of topological and trivial interface states in VSe2 films coupled to Bi2Se3}, journal = {Phys. Rev. B}, volume = {105}, year = {2022}, note = {

n/a

}, pages = {195119}, abstract = {

n/a

}, url = {https://doi.org/10.1103/PhysRevB.105.195119}, author = {Hlevyack, Joseph A. and Chan, Yang-Hao and Lin, Meng-Kai and He, Tao and Peng, Wei-Hsiang and Royal, Ellen C and Chou, Mei-Yin and Chiang, T. -C.} } @article {4530, title = {Quantitative determination of interlayer electronic coupling at various critical points in bilayer MoS2}, journal = {Phys. Rev. B}, volume = {106}, year = {2022}, note = {

n/a

}, pages = {125302}, abstract = {

n/a

}, url = {https://doi.org/10.1103/PhysRevB.106.125302}, author = {Hsu, Wei-Ting and Quan, Jiamin and Pan, Chi-Ruei and Chen, Peng-Jen and Chou, Mei-Yin and Chang, Wen-Hao and MacDonald, Allan H. and Li, Xiaoqin and Lin, Jung-Fu and Shih, Chih-Kang*} } @article {PhysRevMaterials.5.073603, title = {Mechanism for anisotropic diffusion of liquid-like Cu atoms in hexagonal beta-Cu2S}, journal = {Phys. Rev. Materials}, volume = {5}, year = {2021}, note = {

n/a

}, month = {Jul}, pages = {073603}, publisher = {American Physical Society}, abstract = {

n/a

}, doi = {10.1103/PhysRevMaterials.5.073603}, url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.5.073603}, author = {Wang, Jing and Zhuo, Keenan and Gao, Jianping and Landman, Uzi and Chou, Mei-Yin} } @article {doi:10.1021/acsnano.0c10352, title = {Coherent Electronic Band Structure of TiTe2/TiSe2 Moir{\'e} Bilayer}, journal = {ACS Nano}, volume = {15}, number = {2}, year = {2021}, note = {

PMID: 33570920

}, pages = {3359-3364}, abstract = {n/a}, doi = {10.1021/acsnano.0c10352}, url = {https://doi.org/10.1021/acsnano.0c10352}, author = {Lin, Meng-Kai and He, Tao and Hlevyack, Joseph A. and Peng Chen and Sung-Kwan Mo and Chou, Mei-Yin and Chiang, T. -C.} } @article {https://doi.org/10.1002/smll.202007171, title = {Embedment of Multiple Transition Metal Impurities into WS2 Monolayer for Bandstructure Modulation}, journal = {Small}, volume = {17}, number = {17}, year = {2021}, note = {n/a}, pages = {2007171}, abstract = {

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.

}, keywords = {chemical vapor deposition, doping, memory, Transition metal dichalcogenides, WS2}, doi = {https://doi.org/10.1002/smll.202007171}, url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202007171}, author = {Siao, Ming-Deng and Lin, Yung-Chang and He, Tao and Tsai, Meng-Yu and Lee, Kuei-Yi and Chang, Shou-Yi and Lin, Kuang-I and Lin, Yen-Fu and Chou, Mei-Yin and Suenaga, Kazu and Chiu, Po-Wen} } @article {doi:10.1021/acsnano.0c06596, title = {Epitaxial Growth of Two-Dimensional Insulator Monolayer Honeycomb BeO}, journal = {ACS Nano}, volume = {15}, number = {2}, year = {2021}, note = {

PMID: 33481561

}, pages = {2497-2505}, abstract = {n/a}, doi = {10.1021/acsnano.0c06596}, url = {https://doi.org/10.1021/acsnano.0c06596}, author = {Zhang, Hui and Holbrook, Madisen and Cheng, Fei and Nam,Hyoungdo and Liu, Mengke and Pan, Chi-Ruei and West, Damien and Zhang, Shengbai and Chou, Mei-Yin and Shih, Chih-Kang} } @article {PhysRevB.102.115428, title = {Coherently coupled quantum-well states in bimetallic Pb/Ag thin films}, journal = {Phys. Rev. B}, volume = {102}, year = {2020}, note = {n/a}, month = {Sep}, pages = {115428}, publisher = {American Physical Society}, abstract = {n/a}, doi = {10.1103/PhysRevB.102.115428}, url = {https://link.aps.org/doi/10.1103/PhysRevB.102.115428}, author = {Pan, Chi-Ruei and Lee, Woojoo and Shih, Chih-Kang and Chou, M. Y.} } @article {PhysRevB.102.064201, title = {Liquidlike Cu atom diffusion in weakly ionic compounds Cu2S and Cu2Se}, journal = {Phys. Rev. B}, volume = {102}, year = {2020}, note = {

n/a

}, month = {Aug}, pages = {064201}, publisher = {American Physical Society}, abstract = {

n/a

}, doi = {10.1103/PhysRevB.102.064201}, url = {https://link.aps.org/doi/10.1103/PhysRevB.102.064201}, author = {Zhuo, Keenan and Wang, Jing and Gao, Jianping and Landman, Uzi and Chou, Mei-Yin} } @article {4318, title = {Critical role of parallel momentum in quantum well state couplings in multi-stacked nanofilms: An angle resolved photoemission study}, journal = {AIP AdvancesAIP Advances}, volume = {10}, year = {2020}, note = {

doi: 10.1063/5.0022706

}, month = {2020}, pages = {125211}, publisher = {American Institute of Physics}, abstract = {n/a}, url = {https://doi.org/10.1063/5.0022706}, author = {Lee, Woojoo and Pan, Chi-Ruei and Nam,Hyoungdo and Chou, Mei-Yin and Shih, Chih-Kang} } @article {PhysRevB.99.205401, title = {Theoretical study of quantum size effects in thin Al(100), Al(110), and Al(111) films}, journal = {Phys. Rev. B}, volume = {99}, year = {2019}, note = {n/a}, month = {May}, pages = {205401}, publisher = {American Physical Society}, abstract = {n/a}, doi = {10.1103/PhysRevB.99.205401}, url = {https://link.aps.org/doi/10.1103/PhysRevB.99.205401}, author = {Nguyen, Duc-Long and Wei, Ching-Ming and Chou, Mei-Yin} } @article {doi:10.1021/acsnano.9b03250, title = {End-Bonded Metal Contacts on WSe2 Field-Effect Transistors}, journal = {ACS Nano}, volume = {13}, number = {7}, year = {2019}, note = {

PMID: 31244047

}, pages = {8146-8154}, abstract = {n/a}, doi = {10.1021/acsnano.9b03250}, url = {https://doi.org/10.1021/acsnano.9b03250}, author = {Chu, Chun-Hao and Lin, Ho-Chun and Yeh, Chao-Hui and Liang, Zheng-Yong and Chou, Mei-Yin and Chiu, Po-Wen} } @article {doi:10.1021/acsaelm.9b00596, title = {Origin of Band Modulation in GeTe-Rich Ge{\textendash}Sb{\textendash}Te Thin Film}, journal = {ACS Applied Electronic Materials}, volume = {1}, number = {12}, year = {2019}, note = {n/a}, pages = {2619-2625}, abstract = {n/a}, doi = {10.1021/acsaelm.9b00596}, url = {https://doi.org/10.1021/acsaelm.9b00596}, author = {Deniz P. Wong and Aminzare, Masoud and Chou, Ta-Lei and Pang, Chin-Sheng and Liu, Yi-ren and Tzu-Hsien Shen and Chang, Benjamin K. and Hsiang-Ting Lien and Sun-Tang Chang and Chien, Chia-Hua and Chen, Yang-Yuan and Chu, Ming-Wen and Yang, Yaw-Wen and Hsieh, Wen-Pin and Rogl, Gerda and Rogl, Peter and Kakefuda, Yohei and Mori, Takao and Chou, Mei-Yin and Li-Chyong Chen and Kuei-Hsien Chen} } @article {doi:10.1021/acsomega.8b03323, title = {Thermoelectric Figure-of-Merit of Fully Dense Single-Crystalline SnSe}, journal = {ACS Omega}, volume = {4}, number = {3}, year = {2019}, note = {n/a}, pages = {5442-5450}, abstract = {n/a}, doi = {10.1021/acsomega.8b03323}, url = {https://doi.org/10.1021/acsomega.8b03323}, author = {Wei, Pai-Chun and Bhattacharya, Sriparna and Liu, Yu-Fei and Liu, Fengjiao and He, Jian and Tung, Yung-Hsiang and Yang, Chun-Chuen and Hsing, Cheng-Rong and Nguyen, Duc-Long and Wei, Ching-Ming and Chou, Mei-Yin and Lai, Yen-Chung and Hung, Tsu-Lien and Guan, Syu-You and Chang, Chia-Seng and Wu, Hsin-Jay and Lee, Chi-Hung and Li, Wen-Hsien and Hermann, Raphael P. and Chen, Yang-Yuan and Rao, Apparao M.} } @article {doi:10.1021/acsnano.8b09032, title = {Ultrafast Monolayer In/Gr-WS2-Gr Hybrid Photodetectors with High Gain}, journal = {ACS Nano}, volume = {13}, number = {3}, year = {2019}, note = {

PMID: 30790512

}, pages = {3269-3279}, abstract = {n/a}, doi = {10.1021/acsnano.8b09032}, url = {https://doi.org/10.1021/acsnano.8b09032}, author = {Yeh, Chao-Hui and Chen, Hsiang-Chieh and Lin, Ho-Chun and Lin, Yung-Chang and Liang, Zheng-Yong and Chou, Mei-Yin and Suenaga, Kazu and Chiu, Po-Wen} } @article {PhysRevLett.121.196402, title = {Unique Gap Structure and Symmetry of the Charge Density Wave in Single-Layer VSe2}, journal = {Phys. Rev. Lett.}, volume = {121}, year = {2018}, note = {

n/a

}, month = {Nov}, pages = {196402}, publisher = {American Physical Society}, abstract = {

n/a

}, doi = {10.1103/PhysRevLett.121.196402}, url = {https://link.aps.org/doi/10.1103/PhysRevLett.121.196402}, author = {P. Chen and Pai, Woei Wu and Chan, Y. -H. and Madhavan, V. and Chou, M. Y. and Mo, S. -K. and Fedorov, A. -V. and Chiang, T. -C.} } @article {PhysRevMaterials.2.034003, title = {Electrical valley filtering in transition metal dichalcogenides}, journal = {Phys. Rev. Materials}, volume = {2}, year = {2018}, note = {n/a}, month = {Mar}, pages = {034003}, publisher = {American Physical Society}, abstract = {n/a}, doi = {10.1103/PhysRevMaterials.2.034003}, url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.2.034003}, author = {Hsieh, Tzu-Chi and Chou, Mei-Yin and Wu, Yu-Shu} } @article {PhysRevB.97.035122, title = {Gapped electronic structure of epitaxial stanene on InSb(111)}, journal = {Phys. Rev. B}, volume = {97}, year = {2018}, note = {n/a}, month = {Jan}, pages = {035122}, publisher = {American Physical Society}, abstract = {n/a}, doi = {10.1103/PhysRevB.97.035122}, url = {https://link.aps.org/doi/10.1103/PhysRevB.97.035122}, author = {Cai-Zhi Xu and Chan, Yang-Hao and Peng Chen and Xiaoxiong Wang and David Fl{\"o}totto and Joseph Andrew Hlevyack and Guang Bian and Sung-Kwan Mo and Chou, Mei-Yin and Tai-Chang Chiang} } @article {4313, title = {In Situ Strain Tuning of the Dirac Surface States in Bi2Se3 Films}, journal = {Nano LettersNano Letters}, volume = {18}, year = {2018}, note = {

doi: 10.1021/acs.nanolett.8b02105

}, month = {2018}, pages = {5628 - 5632}, publisher = {American Chemical Society}, abstract = {n/a}, isbn = {1530-6984}, url = {https://doi.org/10.1021/acs.nanolett.8b02105}, author = {David Fl{\"o}totto and Bai, Yang and Chan, Yang-Hao and Peng Chen and Xiaoxiong Wang and Rossi, Paul and Cai-Zhi Xu and Zhang, Can and Hlevyack, Joseph A. and Denlinger, Jonathan D. and Hong, Hawoong and Chou, Mei-Yin and Mittemeijer, Eric J. and Eckstein, James N. and Tai-Chang Chiang} } @article {2986, title = {Large quantum-spin-Hall gap in single-layer 1T' WSe2}, volume = {9}, year = {2018}, note = {n/a}, month = {2018}, pages = {2003}, abstract = {

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{\textendash}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.

}, isbn = {2041-1723}, url = {https://doi.org/10.1038/s41467-018-04395-2}, author = {P. Chen and Pai, Woei Wu and Chan, Y. -H. and Sun, W.-L. and Xu, C.-Z. and Lin, D.-S. and Chou, M. Y. and Fedorov, A. -V. and Chiang, T. -C.} } @article {3312, title = {Topological Properties of Gapped Graphene Nanoribbons with Spatial Symmetries}, journal = {Nano LettersNano Letters}, volume = {18}, year = {2018}, note = {

doi: 10.1021/acs.nanolett.8b03417

}, month = {2018}, pages = {7254 - 7260}, publisher = {American Chemical Society}, abstract = {n/a}, isbn = {1530-6984}, url = {https://doi.org/10.1021/acs.nanolett.8b03417}, author = {Lin, Kuan-Sen and Chou, Mei-Yin} } @article {4314, title = {Tuning Band Gap and Work Function Modulations in Monolayer hBN/Cu(111) Heterostructures with Moir{\'e} Patterns}, journal = {ACS NanoACS Nano}, volume = {12}, year = {2018}, note = {

doi: 10.1021/acsnano.8b04444

}, month = {2018}, pages = {9355 - 9362}, publisher = {American Chemical Society}, abstract = {n/a}, isbn = {1936-0851}, url = {https://doi.org/10.1021/acsnano.8b04444}, author = {Zhang, Qiang and Yu, Jin and Ebert, Philipp and Zhang, Chendong and Pan, Chi-Ruei and Chou, Mei-Yin and Shih, Chih-Kang and Zeng, Changgan and Yuan, Shengjun} } @article {doi:10.1021/acsnano.8b04979, title = {Stable 1T Tungsten Disulfide Monolayer and Its Junctions: Growth and Atomic Structures}, journal = {ACS Nano}, volume = {12}, number = {12}, year = {2018}, note = {n/a}, pages = {12080-12088}, abstract = {n/a}, doi = {10.1021/acsnano.8b04979}, url = {https://doi.org/10.1021/acsnano.8b04979}, author = {Lin, Yung-Chang and Yeh, Chao-Hui and Lin, Ho-Chun and Siao, Ming-Deng and Liu, Zheng and Nakajima, Hideaki and Okazaki, Toshiya and Chou, Mei-Yin and Suenaga, Kazu and Chiu, Po-Wen} } @article {PhysRevMaterials.1.024005, title = {Strain Engineering a 4a{\texttimes}√3a Charge Density Wave Phase in Transition Metal Dichalcogenide 1T-VSe2}, journal = {Phys. Rev. Materials}, volume = {1}, year = {2017}, note = {n/a}, month = {Jul}, pages = {024005}, publisher = {American Physical Society}, abstract = {n/a}, doi = {10.1103/PhysRevMaterials.1.024005}, url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.1.024005}, author = {Zhang, Duming and Ha, Jeonghoon and Baek, Hongwoo and Chan, Yang-Hao and Natterer, Fabian D. and Myers, Alline F. and Schumacher, Joshua D. and Cullen, William G. and Davydov, Albert V. and Kuk, Young and Chou, M. Y. and Zhitenev, Nikolai B. and Stroscio, Joseph A.} } @article {2807, title = {Emergence of charge density waves and a pseudogap in single-layer TiTe2}, volume = {8}, year = {2017}, note = {n/a}, month = {2017}, pages = {516}, abstract = {

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 {\texttimes} 2) charge density wave order in single-layer TiTe2 with a transition temperature of 92 {\textpm} 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.

}, isbn = {2041-1723}, url = {https://doi.org/10.1038/s41467-017-00641-1}, author = {P. Chen and Pai, Woei Wu and Chan, Y. -H. and Takayama, A. and Xu, C.-Z. and Karn, A. and Hasegawa, S. and Chou, M. Y. and Mo, S. -K. and Fedorov, A. -V. and Chiang, T. -C.} } @article {2805, title = {Elemental Topological Dirac Semimetal: α-Sn on InSb(111)}, journal = {Physical Review Letters}, volume = {118}, year = {2017}, author = {Cai-Zhi Xu and Yang-Hao Cha and Yige Chen and Peng Chen and Xiaoxiong Wang and Catherine Dejoie and Man-Hong Wong and Joseph Andrew Hlevyack and Hyejin Ryu and Hae-Young Kee and Nobumichi Tamura and Chou, Mei-Yin and Zahid Hussain and Sung-Kwan Mo and Tai-Chang Chiang} } @article {2598, title = {Interlayer Couplings, Moir{\'e} Patterns, and 2D Electronic Superlattices in MoS2/WSe2 Hetero-bilayers}, journal = {Science Advances}, year = {2017}, author = {C. Zhang and C.-P. Chuu and X. Ren and M.-Y. Li and L.-J. Li and C. Jin and Chou, M. Y. and C.-K. Shih} } @article {2806, title = {Janus monolayers of transition metal dichalcogenides}, journal = {Nature Nanotechnology}, year = {2017}, pages = {744-749}, author = {A.-Y. Lu and H. Zhu and J. Xiao and C.-P. Chuu and M.-H. Chiu and C.-C. Cheng and C.-W. Yang and K.-H. Wei and S. Dimosthenis and D. Nordlund and M.-Y. Chou and Zhang, X. and L.-J. Li} } @article {ADMA:ADMA201703680, title = {Tailoring Semiconductor Lateral Multijunctions for Giant Photoconductivity Enhancement}, journal = {Advanced Materials}, year = {2017}, note = {

1703680

}, pages = {1703680{\textendash}n/a}, abstract = {

n/a

}, keywords = {2D transition-metal dichalcogenides (TMDs), carrier confinement, lateral multijunctions}, issn = {1521-4095}, doi = {10.1002/adma.201703680}, url = {http://dx.doi.org/10.1002/adma.201703680}, author = {Tsai, Yutsung and Chu, Zhaodong and Han, Yimo and Chuu, Chih-Piao and Wu, Di and Johnson, Alex and Cheng, Fei and Chou, Mei-Yin and Muller, David A. and Li, Xiaoqin and Lai, Keji and Shih, Chih-Kang} } @article {C7EE01737E, title = {Ultrahigh thermoelectric performance in Cu2Se-based hybrid materials with highly dispersed molecular CNTs}, journal = {Energy Environ. Sci.}, volume = {10}, year = {2017}, note = {n/a}, pages = {1928-1935}, publisher = {The Royal Society of Chemistry}, abstract = {

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.

}, doi = {10.1039/C7EE01737E}, url = {http://dx.doi.org/10.1039/C7EE01737E}, author = {Nunna, Raghavendra and Qiu, Pengfei and Yin, Meijie and Chen, Hongyi and Hanus, Riley and Song, Qingfeng and Zhang, Tiansong and Chou, Mei-Yin and Agne, Matthias T. and He, Jiaqing and Snyder, G. Jeffrey and Shi, Xun and Chen, Lidong} } @article {2599, title = {Band gap renormalization and work function modulation in MoSe2/hBN/Ru(0001) heterostructures}, journal = {Nature Communications}, volume = {7}, year = {2016}, author = {Q. Zhang and Y. Chen and C. Zhang and C.-R. Pan and Chou, M. Y. and C. Zeng and C.-K. Shih} } @article {2604, title = {Ca3P2 and other topological semimetals with line nodes and drumhead surface states}, journal = {PHYSICAL REVIEW B}, volume = {93}, year = {2016}, pages = {205132/1-16}, author = {Chan, Y. -H. and Ching-Kai Chiu and Chou, M. Y. and Andreas P. Schnyder} } @article {2601, title = {Dimensional Effects on the Charge Density Waves in Ultrathin Films of TiSe2}, journal = {NANO LETTERS}, volume = {16}, year = {2016}, pages = {6331-6336}, author = {P. Chen and Chan, Y. -H. and M.-H. Wong and Fang, X. -Y. and Chou, M. Y. and Mo, S. -K. and Hussain, Z. and Fedorov, A. -V. and Chiang, T. -C.} } @article {2600, title = {Hidden Order and Dimensional Crossover of the Charge Density Waves in TiSe2}, journal = {SCIENTIFIC REPORTS}, volume = {6}, year = {2016}, pages = {37910}, author = {P. Chen and Chan, Y. -H. and Fang, X. -Y. and Mo, S. -K. and Hussain, Z. and Fedorov, A. -V. and Chou, M. Y. and Chiang, T. -C.} } @article {2602, title = {Spin Texture in Type II Weyl Semimetal WTe2}, journal = {PHYSICAL REVIEW B}, volume = {94}, year = {2016}, pages = {195134}, author = {B. Feng and Chan, Y. -H. and Y. Feng and R.-Y. Liu and Chou, M. Y. and K. Kuroda and K. Yaji and A. Harasawa and P. Moras and A. Barinov and W. G. Malaeb and C. Bareille and T. Kondo and S. Shin and F. Komori and Chiang, T. -C. and Y. Shi and Matsuda, I.} } @article {2603, title = {Theory of valley-dependent transport in graphene-based lateral quantum structures}, journal = {PHYSICAL REVIEW B}, volume = {94}, year = {2016}, pages = {075407}, author = {F.-W. Chen and Chou, M. Y. and Y.-R. Chen and Y.-S. Wu} } @article {RN1425, title = {Charge density wave transition in single-layer titanium diselenide}, journal = {Nature Communications}, volume = {6}, year = {2015}, note = {n/a}, type = {Journal Article}, abstract = {n/a}, issn = {2041-1723}, doi = {10.1038/ncomms9943}, author = {P. Chen and Chan, Y. -H. and Fang, X. -Y. and Y. Zhang and Chou, M. Y. and Mo, S. -K. and Hussain, Z. and Fedorov, A. -V. and Chiang, T. -C.} } @article {RN1424, title = {Determination of band alignment in the single-layer MoS2/WSe2 heterojunction}, journal = {Nature Communications}, volume = {6}, year = {2015}, note = {n/a}, type = {Journal Article}, abstract = {n/a}, issn = {2041-1723}, doi = {10.1038/ncomms8666}, author = {Chiu, Ming-Hui and Zhang, Chendong and Shiu, Hung-Wei and Chuu, Chih-Piao and Chen, Chang-Hsiao and Chang, Chih-Yuan S. and Chen, Chia-Hao and Chou, Mei-Yin and Shih, Chih-Kang and Lain-Jong Li} } @article {RN1423, title = {Strong Asymmetric Charge Carrier Dependence in Inelastic Electron Tunneling Spectroscopy of Graphene Phonons}, journal = {Physical Review Letters}, volume = {114}, number = {24}, year = {2015}, note = {n/a}, type = {Journal Article}, abstract = {n/a}, issn = {0031-9007;1079-7114}, doi = {10.1103/PhysRevLett.114.245502}, author = {Natterer, Fabian D. and Zhao, Yue and Wyrick, Jonathan and Chan, Yang-Hao and Ruan, Wen-Ying and Chou, Mei-Yin and Watanabe, Kenji and Taniguchi, Takashi and Zhitenev, Nikolai B. and Stroscio, Joseph A.} } @article {RN1422, title = {Pressure-induced antiferrodistortive phase transition in SrTiO3: Common scaling of soft-mode with pressure and temperature}, journal = {Epl}, volume = {107}, year = {2014}, note = {n/a}, pages = {5}, type = {Journal Article}, abstract = {n/a}, issn = {0295-5075}, doi = {10.1209/0295-5075/107/36006}, url = {://WOS:000340780100025}, author = {Weng, S. C. and Xu, R. Q. and Said, A. H. and Leu, B. M. and Ding, Y. and Hong, H. and Fang, X. Y. and Chou, M. Y. and Bosak, A. and Abbamonte, P. and Cooper, S. L. and Fradkin, E. and Chang, S. L. and Chiang, T. C.} } @article {RN1421, title = {Ultrafast Bulk Diffusion of AlHx in High-Entropy Dehydrogenation Intermediates of NaAlH4}, journal = {Journal of Physical Chemistry C}, volume = {118}, year = {2014}, note = {n/a}, pages = {18356-18361}, type = {Journal Article}, abstract = {n/a}, issn = {1932-7447}, doi = {10.1021/jp504550m}, url = {://WOS:000340444500009}, author = {Zhang, F. and Wood, B. C. and Wang, Y. and Wang, C. Z. and Ho, K. M. and Chou, M. Y.} } @article {RN1420, title = {Ultrahigh-Gain Photodetectors Based on Atomically Thin Graphene-MoS2 Heterostructures}, journal = {Scientific Reports}, volume = {4}, year = {2014}, note = {n/a}, pages = {8}, type = {Journal Article}, abstract = {n/a}, issn = {2045-2322}, doi = {10.1038/srep03826}, url = {://WOS:000330045000003}, author = {Zhang, W. J. and Chuu, C. P. and Huang, J. K. and Chen, C. H. and Tsai, M. L. and Y.H. Chang and Liang, C. T. and Chen, Y. Z. and Chueh, Y. L. and He, J. H. and Chou, M. Y. and Li, L. J.} } @article {1458, title = {Magnetic-field dependence of low-lying spectra in bilayer graphene-based magnetic dots and rings}, journal = {Solid State Communications}, volume = {156}, year = {2013}, note = {

ISI Document Delivery No.: 098LWTimes Cited: 0Cited Reference Count: 23Cited References: Abergel DSL, 2010, ADV PHYS, V59, P261, DOI 10.1080/00018732.2010.487978 Barbier M, 2009, PHYS REV B, V79, DOI 10.1103/PhysRevB.79.155402 Beenakker CWJ, 2008, REV MOD PHYS, V80, P1337, DOI 10.1103/RevModPhys.80.1337 Castro Neto AH, 2009, REV MOD PHYS, V81, P109, DOI 10.1103/RevModPhys.81.109 De Martino A, 2007, PHYS REV LETT, V98, DOI 10.1103/PhysRevLett.98.066802 De Martino A, 2010, SEMICOND SCI TECH, V25, DOI 10.1088/0268-1242/25/3/034006 De Martino A, 2007, SOLID STATE COMMUN, V144, P547, DOI 10.1016/j.ssc.2007.03.062 Goerbig MO, 2011, REV MOD PHYS, V83, P1193, DOI 10.1103/RevModPhys.83.1193 Kim N, 1999, PHYS REV B, V60, P8767, DOI 10.1103/PhysRevB.60.8767 Kormanyos A, 2008, PHYS REV B, V78, DOI 10.1103/PhysRevB.78.045430 Lee CM, 2010, APPL PHYS LETT, V96, DOI 10.1063/1.3435478 Lee CM, 2010, J PHYS-CONDENS MAT, V22, DOI 10.1088/0953-8984/22/35/355501 Lee SJ, 2004, PHYS REP, V394, P1, DOI 10.1016/j.physrep.2003.11.004 Masir MR, 2011, PHYS REV B, V84, DOI 10.1103/PhysRevB.84.245413 McCann E., 2007, PHYS REV LETT, V96 Novoselov KS, 2005, NATURE, V438, P197, DOI 10.1038/nature04233 Novoselov KS, 2006, NAT PHYS, V2, P177, DOI 10.1038/nphys245 Novoselov KS, 2004, SCIENCE, V306, P666, DOI 10.1126/science.1102896 Masir MR, 2009, PHYS REV B, V79, DOI 10.1103/PhysRevB.79.155451 Masir MR, 2011, J PHYS-CONDENS MAT, V23, DOI 10.1088/0953-8984/23/31/315301 Sim HS, 1998, PHYS REV LETT, V80, P1501, DOI 10.1103/PhysRevLett.80.1501 Yang N, 2012, J PHYS-CONDENS MAT, V24, DOI 10.1088/0953-8984/24/21/215303 Zazunov A, 2010, PHYS REV B, V82, DOI 10.1103/PhysRevB.82.155431Lee, C. M. Lee, Richard C. H. Ruan, W. Y. Chou, M. Y. Vyas, A.Chou, Mei-Yin/D-3898-2012U.S. Department of Energy [DE-FG02-97ER45632]This work is supported by the U.S. Department of Energy Grant No. DE-FG02-97ER45632.Pergamon-elsevier science ltdOxford

}, month = {Mar}, pages = {49-53}, type = {Article}, abstract = {

The low-lying energy spectra of bilayer graphene in a perpendicular magnetic field B(r)(z) over cap were obtained by numerical diagonalization of the Hamiltonian. 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.

}, keywords = {BILAYER GRAPHENE, edge states, electronic-properties, Magnetic dot, Magnetic ring, PHYSICS}, isbn = {0038-1098}, url = {://WOS:000315551800012}, author = {Lee, C. M. and Lee, R. C. H. and Ruan, W. Y. and Chou, M. Y. and Vyas, A.} } @article {1459, title = {Surface passivation and orientation dependence in the electronic properties of silicon nanowires}, journal = {Journal of Physics-Condensed Matter}, volume = {25}, number = {14}, year = {2013}, note = {

ISI Document Delivery No.: 107ISTimes Cited: 0Cited Reference Count: 33Cited References: Ashcroft N.W., 1975, SOLID STATE PHYS, VHarcourt College Bashouti MY, 2008, J PHYS CHEM C, V112, P19168, DOI 10.1021/jp8077437 Bashouti MY, 2009, SMALL, V5, P2761, DOI 10.1002/smll.200901402 Bashouti MY, 2009, PHYS CHEM CHEM PHYS, V11, P3845, DOI 10.1039/b820559k BLOCHL PE, 1994, PHYS REV B, V50, P17953, DOI 10.1103/PhysRevB.50.17953 Boukai AI, 2008, NATURE, V451, P168, DOI 10.1038/nature06458 Engel Y, 2010, ANGEW CHEM INT EDIT, V49, P6830, DOI 10.1002/anie.201000847 Gao XPA, 2010, NANO LETT, V10, P547, DOI 10.1021/nl9034219 Garnett E, 2010, NANO LETT, V10, P1082, DOI 10.1021/nl100161z Haick H, 2006, J AM CHEM SOC, V128, P8990, DOI 10.1021/ja056785w Kim JY, 2012, IEEE T NANOTECHNOL, V11, P782, DOI 10.1109/TNANO.2012.2197683 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 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 KRESSE G, 1994, PHYS REV B, V49, P14251, DOI 10.1103/PhysRevB.49.14251 Leu PW, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.235305 Leu PW, 2006, PHYS REV B, V73, DOI 10.1103/PhysRevB.73.195320 Migas DB, 2008, J APPL PHYS, V104, DOI 10.1063/1.2956864 Momma K, 2011, J APPL CRYSTALLOGR, V44, P1272, DOI 10.1107/S0021889811038970 Ng MF, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.155435 Nolan M, 2007, NANO LETT, V7, P34, DOI 10.1021/nl061888d PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048 Press W H, 2007, NUMERICAL RECIPES AR, P207 Robinett RW, 2003, EUR J PHYS, V24, P231, DOI 10.1088/0143-0807/24/3/302 Shan B, 2005, PHYS REV LETT, V94, DOI 10.1103/PhysRevLett.94.236602 Shen XJ, 2010, ACS NANO, V4, P5869, DOI 10.1021/nn101980x Swain BS, 2010, CURR APPL PHYS, V10, pS439, DOI 10.1016/j.cap.2009.12.029 Wu ZG, 2009, NANO LETT, V9, P2418, DOI 10.1021/nl9010854 Yan JA, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.115319 YEH CY, 1994, PHYS REV B, V50, P14405, DOI 10.1103/PhysRevB.50.14405 Zhao XY, 2004, PHYS REV LETT, V92, DOI 10.1103/PhysRevLett.92.125502 Zheng GF, 2010, NANO LETT, V10, P3179, DOI 10.1021/nl1020975Zhuo, Keenan Chou, Mei-YinChou, Mei-Yin/D-3898-2012US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DEFG 02-97ER45632]This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DEFG 02-97ER45632. Computational resources were provided by the National Energy Research Scientific Computing Center (NERSC). K Zhuo thanks the hospitality of Academia Sinica where some of the calculations were performed.Iop publishing ltdBristol

}, month = {Apr}, pages = {11}, type = {Article}, abstract = {

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.

}, keywords = {arrays, AUGMENTED-WAVE, BASIS-SET, cells, initio molecular-dynamics, METALS, METHOD, PHYSICS, TOTAL-ENERGY CALCULATIONS}, isbn = {0953-8984}, url = {://WOS:000316210200011}, author = {Zhuo, K. N. and Chou, M. Y.} } @article {RN123, title = {Anomalous phase relations of quantum size effects in ultrathin Pb films on Si(111)}, journal = {Physical Review B}, volume = {87}, number = {24}, year = {2013}, note = {n/a}, type = {Journal Article}, abstract = {n/a}, issn = {1098-0121}, doi = {10.1103/PhysRevB.87.245432}, author = {Kim, Jisun and Zhang, Chendong and Kim, Jungdae and Gao, Hongjun and Chou, Mei-Yin and Shih, Chih-Kang} } @article {RN1340, title = {Coupled Dirac Fermions and Neutrino-like Oscillations in Twisted Bilayer Graphene}, journal = {Nano Letters}, volume = {13}, number = {11}, year = {2013}, note = {n/a}, pages = {5159-5164}, type = {Journal Article}, abstract = {n/a}, issn = {1530-6984;1530-6992}, doi = {10.1021/nl4024403}, author = {Xian, Lede and Wang, Z. F. and Chou, M. Y.} } @article {RN1341, title = {Electron-phonon coupling in two-dimensional silicene and germanene}, journal = {Physical Review B}, volume = {88}, number = {12}, year = {2013}, note = {n/a}, type = {Journal Article}, abstract = {n/a}, issn = {1098-0121}, doi = {10.1103/PhysRevB.88.121403}, author = {Yan, Jia-An and Stein, Ryan and Schaefer, David M. and Wang, Xiao-Qian and Chou, M. Y.} } @article {RN121, title = {Magnetic-field dependence of low-lying spectra in bilayer graphene-based magnetic dots and rings}, journal = {Solid State Communications}, volume = {156}, year = {2013}, note = {n/a}, pages = {49-53}, type = {Journal Article}, abstract = {n/a}, issn = {0038-1098}, doi = {10.1016/j.ssc.2012.11.024}, author = {Lee, C. M. and Lee, Richard C. H. and Ruan, W. Y. and Chou, M. Y. and Vyas, A.} } @article {RN1339, title = {Stability and electronic properties of two-dimensional silicene and germanene on graphene}, journal = {Physical Review B}, volume = {88}, number = {24}, year = {2013}, note = {n/a}, type = {Journal Article}, abstract = {n/a}, issn = {1098-0121;1550-235X}, doi = {10.1103/PhysRevB.88.245408}, author = {Cai, Yongmao and Chuu, Chih-Piao and Wei, C. M. and Chou, M. Y.} } @article {RN125, title = {Surface passivation and orientation dependence in the electronic properties of silicon nanowires}, journal = {Journal of Physics-Condensed Matter}, volume = {25}, number = {14}, year = {2013}, note = {n/a}, type = {Journal Article}, abstract = {n/a}, issn = {0953-8984}, doi = {10.1088/0953-8984/25/14/145501}, author = {Zhuo, Keenan and Chou, Mei-Yin} } @article {1457, title = {Hydrogen Interaction with the Al Surface Promoted by Subsurface Alloying with Transition Metals}, journal = {Journal of Physical Chemistry C}, volume = {116}, number = {35}, year = {2012}, note = {

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

}, month = {Sep}, pages = {18663-18668}, type = {Article}, abstract = {

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.

}, keywords = {ALUMINUM HYDRIDES, Chemistry, H-2, MATERIALS SCIENCE, naalh4, Science \& Technology - Other Topics, sodium, STORAGE, TI, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET}, isbn = {1932-7447}, url = {://WOS:000308339600013}, author = {Zhang, F. and Wang, Y. and Chou, M. Y.} } @article {1452, title = {Quantum Monte Carlo investigations of adsorption energetics on graphene}, journal = {Journal of Physics-Condensed Matter}, volume = {24}, number = {39}, year = {2012}, note = {

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

}, month = {Oct}, pages = {7}, type = {Article}, abstract = {

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.

}, keywords = {GENERALIZED GRADIENT APPROXIMATION, GERMANIUM, GRAPHITE, PHYSICS, SOLIDS, SYSTEMS}, isbn = {0953-8984}, url = {://WOS:000308861500020}, author = {Hsing, C. R. and Wei, C. M. and Chou, M. Y.} } @article {1455, title = {Diffusion of Si and C atoms on and between graphene layers}, journal = {Journal of Physics D-Applied Physics}, volume = {45}, number = {45}, year = {2012}, note = {

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

}, month = {Nov}, pages = {6}, type = {Article}, abstract = {

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.

}, keywords = {AUGMENTED-WAVE METHOD, CONFINEMENT, EPITAXIAL-GRAPHENE, GRAPHITE, PHYSICS, PSEUDOPOTENTIALS, silicon-carbide}, isbn = {0022-3727}, url = {://WOS:000310453400017}, author = {Xian, L. D. and Chou, M. Y.} } @article {1453, title = {Phase diagram of graphene nanoribbons and band-gap bifurcation of Dirac fermions under quantum confinement}, journal = {Physical Review B}, volume = {85}, number = {19}, year = {2012}, note = {

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

}, month = {May}, pages = {5}, type = {Article}, abstract = {

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.

}, keywords = {CARBON NANOTUBES, edges, fabrication, PHYSICS, SEMICONDUCTORS, STABILITY, zigzag}, isbn = {1098-0121}, url = {://WOS:000304648700004}, author = {Sun, Y. Y. and Ruan, W. Y. and Gao, X. F. and Bang, J. and Kim, Y. H. and Lee, K. and West, D. and Liu, X. and Chan, T. L. and Chou, M. Y. and Zhang, S. B.} } @article {1451, title = {Charge Transport through Graphene Junctions with Wetting Metal Leads}, journal = {Nano Letters}, volume = {12}, number = {7}, year = {2012}, note = {

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{\textquoteright}s Ember and PSC{\textquoteright}s Blacklight).Amer chemical socWashington

}, month = {Jul}, pages = {3424-3430}, type = {Article}, abstract = {

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{\textquoteright}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.

}, keywords = {Chemistry, contacts, Fano factor, Graphene junctions, limits, MATERIALS SCIENCE, PHYSICS, pseudodiffusive electron, quantum transport, Science \& Technology - Other Topics, transport}, isbn = {1530-6984}, url = {://WOS:000306296200012}, author = {Barraza-Lopez, S. and Kindermann, M. and Chou, M. Y.} } @article {1454, title = {Fractal Landau-Level Spectra in Twisted Bilayer Graphene}, journal = {Nano Letters}, volume = {12}, number = {7}, year = {2012}, note = {

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

}, month = {Jul}, pages = {3833-3838}, type = {Article}, abstract = {

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.

}, keywords = {Chemistry, ELECTRONS, fractal, interlayer coupling, Landau level, MATERIALS SCIENCE, PHYSICS, Science \& Technology - Other Topics, SPECTRA, Twisted bilayer graphene}, isbn = {1530-6984}, url = {://WOS:000306296200080}, author = {Wang, Z. F. and Liu, F. and Chou, M. Y.} } @article {1456, title = {Optical phonon anomaly in Bernal stacked bilayer graphene with ultrahigh carrier densities}, journal = {Physical Review B}, volume = {86}, number = {3}, year = {2012}, note = {

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

}, month = {Jul}, pages = {5}, type = {Article}, abstract = {

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.

}, keywords = {electronic-properties, fermi-level, GRAPHITE, PHYSICS}, isbn = {1098-0121}, url = {://WOS:000306089200020}, author = {Yan, J. A. and Varga, K. and Chou, M. Y.} } @article {1445, title = {Catalytic effect of near-surface alloying on hydrogen interaction on the aluminum surface}, journal = {Physical Review B}, volume = {83}, number = {19}, year = {2011}, note = {

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

}, month = {May}, pages = {5}, type = {Article}, abstract = {

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.

}, keywords = {ABSORPTION, AL, DECOMPOSITION, DESORPTION, DOPED NAALH4, H-2, HYDRIDES, SODIUM ALANATE, STORAGE MATERIALS, TI}, isbn = {1098-0121}, url = {://WOS:000290387400018}, author = {Wang, Y. and Zhang, F. and Stumpf, R. and Lin, P. and Chou, M. Y.} } @article {1447, title = {Enhanced optical conductivity induced by surface states in ABC-stacked few-layer graphene}, journal = {Physical Review B}, volume = {83}, number = {24}, year = {2011}, note = {

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

}, month = {Jun}, pages = {6}, type = {Article}, abstract = {

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.

}, keywords = {BILAYER GRAPHENE, DEVICES, DYNAMICS, FIELD, GAS, GRAPHITE}, isbn = {1098-0121}, url = {://WOS:000291935300011}, author = {Yan, J. A. and Ruan, W. Y. and Chou, M. Y.} } @article {1448, title = {Lattice Vibrational Modes and their Frequency Shifts in Semiconductor Nanowires}, journal = {Nano Letters}, volume = {11}, number = {7}, year = {2011}, note = {

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

}, month = {Jul}, pages = {2618-2621}, type = {Article}, abstract = {

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.

}, keywords = {BUILDING-BLOCKS, CARBON NANOTUBES, DEVICES, Lattice vibrations, phonons, Raman scattering, SCATTERING, SI NANOWIRES, SILICON NANOWIRES, THERMOELECTRIC PERFORMANCE}, isbn = {1530-6984}, url = {://WOS:000292849400008}, author = {Yang, L. and Chou, M. Y.} } @article {1444, title = {Low-lying spectra of massless Dirac electron in magnetic dot and ring (vol 96, 212101, 2010)}, journal = {Applied Physics Letters}, volume = {99}, number = {1}, year = {2011}, note = {

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

}, month = {Jul}, pages = {1}, type = {Correction}, abstract = {n/a}, isbn = {0003-6951}, url = {://WOS:000292639200080}, author = {Lee, C. M. and Lee, R. C. H. and Ruan, W. Y. and Chou, M. Y.} } @article {1449, title = {Stability of the hydrogen-storage compound Li(6)Mg(NH)(4) from first principles}, journal = {Physical Review B}, volume = {83}, number = {1}, year = {2011}, note = {

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

}, month = {Jan}, pages = {4}, type = {Article}, abstract = {

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) \<-\> 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) \<-\> 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.

}, keywords = {1ST-PRINCIPLES, AMIDE, H-2, LIH, LITHIUM IMIDE, N-H SYSTEM, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET}, isbn = {1098-0121}, url = {://WOS:000286739400001}, author = {Zhang, F. and Wang, Y. and Chou, M. Y.} } @article {1446, title = {Effects of electrostatic fields and charge doping on the linear bands in twisted graphene bilayers}, journal = {Physical Review B}, volume = {84}, number = {7}, year = {2011}, note = {

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

}, month = {Aug}, pages = {6}, type = {Article}, abstract = {

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.

}, keywords = {ELECTRONS, EPITAXIAL-GRAPHENE, STATE, TRANSISTORS}, isbn = {1098-0121}, url = {://WOS:000293555100018}, author = {Xian, L. and Barraza-Lopez, S. and Chou, M. Y.} } @article {1450, title = {Theoretical study of the vibrational properties of NaAlH(4) with AlH(3) vacancies}, journal = {Faraday Discussions}, volume = {151}, year = {2011}, note = {

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

}, pages = {243-251}, type = {Article}, abstract = {

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.

}, keywords = {ALUMINUM HYDRIDES, DEHYDROGENATION, Hydrogen storage materials, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET}, isbn = {1364-5498}, url = {://WOS:000293517400017}, author = {Zhang, F. and Wang, Y. and Chou, M. Y.} } @article {1440, title = {Energy spectra of a single-electron magnetic dot using the massless Dirac-Weyl equation}, journal = {Journal of Physics-Condensed Matter}, volume = {22}, number = {35}, year = {2010}, note = {

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

}, month = {Sep}, pages = {4}, type = {Article}, abstract = {

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.

}, keywords = {GAS, graphene, GRAPHITE}, isbn = {0953-8984}, url = {://WOS:000281422100018}, author = {Lee, C. M. and Lee, R. C. H. and Ruan, W. Y. and Chou, M. Y.} } @article {1442, title = {Oxidation functional groups on graphene: Structural and electronic properties}, journal = {Physical Review B}, volume = {82}, number = {12}, year = {2010}, note = {

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

}, month = {Sep}, pages = {10}, type = {Article}, abstract = {

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.

}, keywords = {DYNAMICS, EPITAXIAL GRAPHENE, GRAPHITE OXIDE, hydrogen, MICROSCOPY, MODEL, NANOSHEETS, SCATTERING, SHEETS}, isbn = {1098-0121}, url = {://WOS:000281486400007}, author = {Yan, J. A. and Chou, M. Y.} } @article {1443, title = {Theoretical investigation of intermediate phases between Li(2)NH and LiNH(2)}, journal = {Physical Review B}, volume = {82}, number = {9}, year = {2010}, note = {

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

}, month = {Sep}, pages = {6}, type = {Article}, abstract = {

Lithium imide (Li2NH) has been considered as a promising medium for hydrogen storage with the following reaction: LiNH(2)+LiH \<-\> 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

}, keywords = {AMIDE, crystal-structure, DIFFRACTION, HYDRIDE, HYDROGEN STORAGE-SYSTEM, IMIDE, MECHANISM, REACTION PATHWAY, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET}, isbn = {1098-0121}, url = {://WOS:000282004500003}, author = {Zhang, F. and Wang, Y. and Chou, M. Y.} } @article {1441, title = {Low-lying spectra of massless Dirac electron in magnetic dot and ring}, journal = {Applied Physics Letters}, volume = {96}, number = {21}, year = {2010}, note = {

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

}, month = {May}, pages = {3}, type = {Article}, abstract = {

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 \>= 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]

}, keywords = {Dirac equation, electron spectra, graphene, Landau levels, quantum dots}, isbn = {0003-6951}, url = {://WOS:000278183200032}, author = {Lee, C. M. and Lee, R. C. H. and Ruan, W. Y. and Chou, M. Y.} } @article {1439, title = {Quantum size effects on the work function of metallic thin film nanostructures}, journal = {Proceedings of the National Academy of Sciences of the United States of America}, volume = {107}, number = {29}, year = {2010}, note = {

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

}, month = {Jul}, pages = {12761-12765}, type = {Article}, abstract = {

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 "quantum oscillations" 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 \< 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.

}, keywords = {PB, quantum well states, STABILITY, STM, SUPERCONDUCTIVITY, SURFACE}, isbn = {0027-8424}, url = {://WOS:000280144500012}, author = {Kim, J. and Qin, S. Y. and Yao, W. and Niu, Q. and Chou, M. Y. and Shih, C. K.} } @article {1438, title = {Effects of Metallic Contacts on Electron Transport through Graphene}, journal = {Physical Review Letters}, volume = {104}, number = {7}, year = {2010}, note = {

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

}, month = {Feb}, pages = {4}, type = {Article}, abstract = {

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.

}, keywords = {DEVICES}, isbn = {0031-9007}, url = {://WOS:000274664500047}, author = {Barraza-Lopez, S. and Vanevic, M. and Kindermann, M. and Chou, M. Y.} } @article {1434, title = {Electron-phonon interactions for optical-phonon modes in few-layer graphene: First-principles calculations}, journal = {Physical Review B}, volume = {79}, number = {11}, year = {2009}, note = {

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

}, month = {Mar}, pages = {6}, type = {Article}, abstract = {

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)({\textquoteright}) related modes in multilayers depend on the stacking pattern and decrease with increasing layer numbers.

}, keywords = {ab initio calculations, BILAYER GRAPHENE, conduction bands, electron-phonon interactions, graphene, GRAPHITE, monolayers, multilayers, RENORMALIZATION, SPECTROSCOPY, Temperature, valence bands, WALL CARBON NANOTUBES}, isbn = {1098-0121}, url = {://WOS:000264768900150}, author = {Yan, J. A. and Ruan, W. Y. and Chou, M. Y.} } @article {1432, title = {First-principles investigation of sodium and lithium alloyed alanates}, journal = {Journal of Alloys and Compounds}, volume = {479}, number = {1-2}, year = {2009}, note = {

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

}, month = {Jun}, pages = {678-683}, type = {Article}, abstract = {

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 (\<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.

}, keywords = {crystal structure, crystal-structure, First-principles calculation, FORMALISM, HYDRIDES, Hydrogen storage materials, HYDROGEN-STORAGE MATERIALS, METALS, NEUTRON-DIFFRACTION, Phase interpolation, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, X-RAY}, isbn = {0925-8388}, url = {://WOS:000267063300147}, author = {Ma, Z. and Chou, M. Y.} } @article {1437, title = {Path to Wigner localization in circular quantum dots}, journal = {Physical Review B}, volume = {79}, number = {23}, year = {2009}, note = {

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){\textquoteleft}{\textquoteleft}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

}, month = {Jun}, pages = {5}, type = {Article}, abstract = {

Accurate multideterminant ground-state energies of circular quantum dots containing N \<= 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.

}, keywords = {ARTIFICIAL ATOMS, PHASE-TRANSITIONS, SINGLE, SYMMETRY-BREAKING}, isbn = {1098-0121}, url = {://WOS:000267699500104}, author = {Zeng, L. and Geist, W. and Ruan, W. Y. and Umrigar, C. J. and Chou, M. Y.} } @article {1433, title = {Phase Relations Associated with One-Dimensional Shell Effects in Thin Metal Films}, journal = {Physical Review Letters}, volume = {102}, number = {23}, year = {2009}, note = {

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

}, month = {Jun}, pages = {4}, type = {Article}, abstract = {

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.

}, keywords = {NANOSTRUCTURES, PHYSICS, QUANTUM-WELL STATES, STABILITY, SUPERCONDUCTIVITY}, isbn = {0031-9007}, url = {://WOS:000266977500050}, author = {Miller, T. and Chou, M. Y. and Chiang, T. C.} } @article {1431, title = {Quantum size effects in metal thin films: Electronic structure, stability, superconductivity, and pseudogaps}, journal = {Abstracts of Papers of the American Chemical Society}, volume = {238}, year = {2009}, note = {

ISI Document Delivery No.: V16HYTimes Cited: 0Cited Reference Count: 0Chiang, Tai C. Chou, Mei-YinAMER CHEMICAL SOCWASHINGTON

}, month = {Aug}, pages = {1}, type = {Meeting Abstract}, abstract = {n/a}, isbn = {0065-7727}, url = {://WOS:000207861909648}, author = {Chiang, T. C. and Chou, M. Y.} } @article {1435, title = {Structural and Electronic Properties of Oxidized Graphene}, journal = {Physical Review Letters}, volume = {103}, number = {8}, year = {2009}, note = {

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

}, month = {Aug}, pages = {4}, type = {Article}, abstract = {

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.

}, keywords = {GRAPHITE OXIDE, MODEL, NANOSHEETS, SHEETS}, isbn = {0031-9007}, url = {://WOS:000269288500053}, author = {Yan, J. A. and Xian, L. D. and Chou, M. Y.} } @article {1436, title = {Tuning the energy gap in graphene by oxidation}, journal = {Abstracts of Papers of the American Chemical Society}, volume = {238}, year = {2009}, note = {

ISI Document Delivery No.: V16HYTimes Cited: 0Cited Reference Count: 0Yan, Jia-An Xian, Lede Chou, Mei-YinAMER CHEMICAL SOCWASHINGTON

}, month = {Aug}, pages = {1}, type = {Meeting Abstract}, abstract = {n/a}, isbn = {0065-7727}, url = {://WOS:000207861909365}, author = {Yan, J. A. and Xian, L. D. and Chou, M. Y.} } @article {1427, title = {Low-energy ordered structures of Li(2)Mg(NH)(2)}, journal = {Journal of Applied Physics}, volume = {104}, number = {8}, year = {2008}, note = {

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

}, month = {Oct}, pages = {6}, type = {Article}, abstract = {

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]

}, keywords = {ABSORPTION, COMPLEX, crystal-structure, DESORPTION, HYDRIDE, HYDROGEN STORAGE-SYSTEM, MIXTURES, N-H SYSTEM, NITRIDE, WAVE BASIS-SET}, isbn = {0021-8979}, url = {://WOS:000260572100036}, author = {Ma, Z. and Chou, M. Y.} } @article {1426, title = {Size- and strain-dependent electronic structures in H-passivated Si 112 nanowires}, journal = {Journal of Physical Chemistry C}, volume = {112}, number = {40}, year = {2008}, note = {

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

}, month = {Oct}, pages = {15680-15683}, type = {Article}, abstract = {

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.

}, keywords = {FIELD-EFFECT TRANSISTORS, NANOSENSORS, PSEUDOPOTENTIALS, SILICON NANOWIRES, TRANSITION}, isbn = {1932-7447}, url = {://WOS:000259760100012}, author = {Huang, L. and Lu, N. and Yan, J. A. and Chou, M. Y. and Wang, C. Z. and Ho, K. M.} } @article {1430, title = {Quantum confinement effect in Si/Ge core-shell nanowires: First-principles calculations}, journal = {Physical Review B}, volume = {77}, number = {19}, year = {2008}, note = {

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

}, month = {May}, pages = {5}, type = {Article}, abstract = {

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 "band offset," 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.

}, keywords = {FIELD-EFFECT TRANSISTORS, GROWTH, HETEROSTRUCTURES, SEMICONDUCTORS, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET}, isbn = {1098-0121}, url = {://WOS:000256971600104}, author = {Yang, L. and Musin, R. N. and Wang, X. Q. and Chou, M. Y.} } @article {1429, title = {Phonon dispersions and vibrational properties of monolayer, bilayer, and trilayer graphene: Density-functional perturbation theory}, journal = {Physical Review B}, volume = {77}, number = {12}, year = {2008}, note = {

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

}, month = {Mar}, pages = {7}, type = {Article}, abstract = {

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.

}, keywords = {carbon, DYNAMICS, EPITAXIAL GRAPHENE, GAS, GRAPHITE, LAYER, RAMAN-SPECTROSCOPY, SCATTERING, SURFACE}, isbn = {1098-0121}, url = {://WOS:000254543000118}, author = {Yan, J. A. and Ruan, W. Y. and Chou, M. Y.} } @article {1428, title = {Electronic and vibrational properties of gamma-AlH(3)}, journal = {Physical Review B}, volume = {77}, number = {1}, year = {2008}, note = {

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

}, month = {Jan}, pages = {8}, type = {Article}, abstract = {

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.

}, keywords = {ALH3, ALPHA-ALUMINUM HYDRIDE, crystal-structure, hydrogen, PHOTOLYTIC DECOMPOSITION, POLYMORPHS, POWDER, THERMAL-DECOMPOSITION, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET}, isbn = {1098-0121}, url = {://WOS:000252862200017}, author = {Wang, Y. and Yan, J. A. and Chou, M. Y.} } @article {1423, title = {Size and orientation dependence in the electronic properties of silicon nanowires}, journal = {Physical Review B}, volume = {76}, number = {11}, year = {2007}, note = {

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

}, month = {Sep}, pages = {6}, type = {Article}, abstract = {

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.

}, keywords = {1ST-PRINCIPLES, absorption-spectra, BAND-GAPS, BUILDING-BLOCKS, CONFINEMENT, OPTICAL-PROPERTIES, POROUS SILICON, QUANTUM, QUASI-PARTICLE ENERGIES, SEMICONDUCTOR NANOWIRES, WIRES}, isbn = {1098-0121}, url = {://WOS:000249786400073}, author = {Yan, J. A. and Yang, L. and Chou, M. Y.} } @article {1425, title = {LaMg2PdH7, a new complex metal hydride containing tetrahedral PdH4 (4-) anions}, journal = {Journal of Alloys and Compounds}, volume = {446}, year = {2007}, note = {

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 \& Dev, Hawaii Hydrogen Carriers, LLC, Hy Energy, LLC, Jet Propuls Lab, NIST Ctr Neutron Res, Suzuki Shokan Co, Ltd, Toyota Motor SalesELSEVIER SCIENCE SALAUSANNESI

}, month = {Oct}, pages = {34-38}, type = {Article; Proceedings Paper}, abstract = {

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.

}, keywords = {crystal structure, FILMS, metal hydrides}, isbn = {0925-8388}, url = {://WOS:000250822900009}, author = {Yvon, K. and Rapin, J. P. and Penin, N. and Ma, Z. and Chou, M. Y.} } @article {1424, title = {Enhanced electron-hole interaction and optical absorption in a silicon nanowire}, journal = {Physical Review B}, volume = {75}, number = {20}, year = {2007}, note = {

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

}, month = {May}, pages = {4}, type = {Article}, abstract = {

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{\textquoteright}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.

}, keywords = {BUILDING-BLOCKS, CARBON NANOTUBES, DEVICES, EXCITATIONS, EXCITONS, GAPS, RESONANCES, SEMICONDUCTOR NANOWIRES, SPECTRA}, isbn = {1098-0121}, url = {://WOS:000246890900007}, author = {Yang, L. and Spataru, C. D. and Louie, S. G. and Chou, M. Y.} } @article {1422, title = {Quantum size effect in Pb(100) films: Critical role of crystal band structure}, journal = {Physical Review B}, volume = {75}, number = {19}, year = {2007}, note = {

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

}, month = {May}, pages = {4}, type = {Article}, abstract = {

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.

}, keywords = {AG, GROWTH, HEIGHT, ISLANDS, OVERLAYERS, PHOTOEMISSION, SILVER FILMS, WELL STATES}, isbn = {1098-0121}, url = {://WOS:000246890800142}, author = {Wei, C. M. and Chou, M. Y.} } @article {1421, title = {First-principles study of cation and hydrogen arrangements in the Li-Mg-N-H hydrogen storage system}, journal = {Physical Review B}, volume = {76}, number = {1}, year = {2007}, note = {

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

}, month = {Jul}, pages = {6}, type = {Article}, abstract = {

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.

}, keywords = {H-2, IMIDES, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET}, isbn = {1098-0121}, url = {://WOS:000248487900039}, author = {Wang, Y. and Chou, M. Y.} } @article {1420, title = {Variational calculation of the depolarization of the maximum density droplet in two-dimensional quantum dots}, journal = {Physical Review B}, volume = {76}, number = {23}, year = {2007}, note = {

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

}, month = {Dec}, pages = {7}, type = {Article}, abstract = {

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.

}, keywords = {ARTIFICIAL ATOMS, ELECTRONS, ENERGIES, EXCITATIONS, HIGH MAGNETIC-FIELDS, LEVEL, MOLECULES, MONTE-CARLO CALCULATIONS, SPECTROSCOPY, WAVE-FUNCTIONS}, isbn = {1098-0121}, url = {://WOS:000251986500065}, author = {Geist, W. and Chou, M. Y.} } @article {1418, title = {Exchange-correlation energy in molecules: A variational quantum Monte Carlo study}, journal = {Physical Review A}, volume = {74}, number = {3}, year = {2006}, note = {

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

}, month = {Sep}, pages = {10}, type = {Article}, abstract = {

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 "exact" 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 "behind" 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.

}, keywords = {ATOMS, DENSITY, EXPANSION, FUNCTIONALS, GENERALIZED GRADIENT APPROXIMATIONS, POTENTIALS, Silicon, SOLIDS, SYSTEMS, WAVE-FUNCTIONS}, isbn = {1050-2947}, url = {://WOS:000241067100069}, author = {Hsing, C. R. and Chou, M. Y. and Lee, T. K.} } @article {1419, title = {Lattice dynamics and thermodynamic properties of NaAlH(4): Density-functional calculations using a linear response theory}, journal = {Physical Review B}, volume = {73}, number = {18}, year = {2006}, note = {

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

}, month = {May}, pages = {11}, type = {Article}, abstract = {

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).

}, keywords = {ELECTRON-GAS, HYDROGEN-STORAGE MATERIALS, PSEUDOPOTENTIALS, RAMAN, SCATTERING, SODIUM ALUMINUM-HYDRIDE, TETRAHYDROALUMINATE, X-RAY-DIFFRACTION}, isbn = {1098-0121}, url = {://WOS:000237950300050}, author = {Peles, A. and Chou, M. Y.} } @article {1417, title = {Persistent superconductivity in ultrathin Pb films: A scanning tunneling spectroscopy study}, journal = {Physical Review Letters}, volume = {96}, number = {2}, year = {2006}, note = {

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

}, month = {Jan}, pages = {4}, type = {Article}, abstract = {

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.

}, keywords = {SHAPE RESONANCES}, isbn = {0031-9007}, url = {://WOS:000234758100078}, author = {Eom, D. and Qin, S. and Chou, M. Y. and Shih, C. K.} } @article {1416, title = {Comment on "Quantum confinement and electronic properties of silicon nanowires" - Reply}, journal = {Physical Review Letters}, volume = {94}, number = {21}, year = {2005}, note = {

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

}, month = {Jun}, pages = {1}, type = {Editorial Material}, abstract = {n/a}, keywords = {AB-INITIO CALCULATION, CARBON NANOTUBES, INSULATORS, OPTICAL-ABSORPTION, SEMICONDUCTORS, SPECTRA}, isbn = {0031-9007}, url = {://WOS:000229543900062}, author = {Zhao, X. Y. and Wei, C. M. and Yang, L. and Chou, M. Y.} } @article {1415, title = {Hydrogenation-induced insulating state in the intermetallic compound LaMg2Ni}, journal = {Physical Review Letters}, volume = {94}, number = {6}, year = {2005}, note = {

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

}, month = {Feb}, pages = {4}, type = {Article}, abstract = {

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 \>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 \<0.7 Angstrom). The transition is induced by a charge transfer of conduction electrons into tetrahedral [NiH4](4-) complexes having closed-shell electron configurations.

}, keywords = {COMPLEXES, ELECTRONIC-STRUCTURE, FILMS, METAL HYDRIDE, MG, STORAGE, SWITCHABLE OPTICAL-PROPERTIES}, isbn = {0031-9007}, url = {://WOS:000227140400052}, author = {Yvon, K. and Renaudin, G. and Wei, C. M. and Chou, M. Y.} } @article {1411, title = {Alternative low-symmetry structure for 13-atom metal clusters}, journal = {Physical Review Letters}, volume = {93}, number = {13}, year = {2004}, note = {

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

}, month = {Sep}, pages = {4}, type = {Article}, abstract = {

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.

}, keywords = {ATOMS, ELECTRONIC SHELL STRUCTURE, EXCHANGE, MAGIC NUMBERS, MAGNETIC-MOMENTS, PSEUDOPOTENTIALS, TRANSITION}, isbn = {0031-9007}, url = {://WOS:000224131400035}, author = {Chang, C. M. and Chou, M. Y.} } @article {1412, title = {First-principles study of NaAlH(4) and Na(3)AlH(6) complex hydrides}, journal = {Physical Review B}, volume = {70}, number = {16}, year = {2004}, note = {

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

}, month = {Oct}, pages = {7}, type = {Article}, abstract = {

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.

}, keywords = {1ST, ALUMINUM HYDRIDES, ELECTRON-GAS, ENERGIES, HYDROGEN-STORAGE MATERIALS, PRINCIPLES, PSEUDOPOTENTIALS}, isbn = {1098-0121}, url = {://WOS:000224856000030}, author = {Peles, A. and Alford, J. A. and Ma, Z. and Yang, L. and Chou, M. Y.} } @article {1414, title = {Quantum confinement and electronic properties of silicon nanowires}, journal = {Physical Review Letters}, volume = {92}, number = {23}, year = {2004}, note = {

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

}, month = {Jun}, pages = {4}, type = {Article}, abstract = {

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\<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.

}, keywords = {1ST-PRINCIPLES, BAND-GAPS, BUILDING-BLOCKS, DEVICES, OPTICAL-PROPERTIES, POROUS SILICON, WIRES}, isbn = {0031-9007}, url = {://WOS:000221961900044}, author = {Zhao, X. Y. and Wei, C. M. and Yang, L. and Chou, M. Y.} } @article {1413, title = {Thermal stability and electronic structure of atomically uniform Pb films on Si(111)}, journal = {Physical Review Letters}, volume = {93}, number = {2}, year = {2004}, note = {

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

}, month = {Jul}, pages = {4}, type = {Article}, abstract = {

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.

}, keywords = {GROWTH, PHOTOEMISSION, SCHOTTKY-BARRIER, STATES, SURFACES}, isbn = {0031-9007}, url = {://WOS:000222532100057}, author = {Upton, M. H. and Wei, C. M. and Chou, M. Y. and Miller, T. and Chiang, T. C.} } @article {1410, title = {Effects of the substrate on quantum well states: A first-principles study for Ag/Fe(100)}, journal = {Physical Review B}, volume = {68}, number = {12}, year = {2003}, note = {

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

}, month = {Sep}, pages = {5}, type = {Article}, abstract = {

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.

}, keywords = {AG, GROWTH, METALLIC OVERLAYERS, PHOTOEMISSION, SUPERLATTICES, SURFACE}, isbn = {1098-0121}, url = {://WOS:000185861900075}, author = {Wei, C. M. and Chou, M. Y.} } @article {1408, title = {First-principles studies of quasiparticle band structures of cubic YH3 and LaH3}, journal = {Physical Review B}, volume = {67}, number = {12}, year = {2003}, note = {

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

}, month = {Mar}, pages = {7}, type = {Article}, abstract = {

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.

}, keywords = {ENERGIES, FILMS, GAPS, HYDRIDE, LANTHANUM, METALS, QUASI-PARTICLE CALCULATIONS, SEMICONDUCTORS, SOLIDS, SWITCHABLE OPTICAL-PROPERTIES, YTTRIUM}, isbn = {1098-0121}, url = {://WOS:000182158000041}, author = {Alford, J. A. and Chou, M. Y. and Chang, E. K. and Louie, S. G.} } @article {1409, title = {Alternating layer and island growth of Pb on Si by spontaneous quantum phase separation}, journal = {Physical Review Letters}, volume = {90}, number = {7}, year = {2003}, note = {

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

}, month = {Feb}, pages = {4}, type = {Article}, abstract = {

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.

}, keywords = {ENERGIES, FILMS, HEIGHT, PB/SI(111)-(7X7), UNIFORM}, isbn = {0031-9007}, url = {://WOS:000181090800032}, author = {Hong, H. W. and Wei, C. M. and Chou, M. Y. and Wu, Z. and Basile, L. and Chen, H. and Holt, M. and Chiang, T. C.} } @article {1405, title = {Comment on "Sn/Ge(111) surface charge-density-wave phase transition" - Reply}, journal = {Physical Review Letters}, volume = {88}, number = {18}, year = {2002}, note = {

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

}, month = {May}, pages = {1}, type = {Editorial Material}, abstract = {n/a}, isbn = {0031-9007}, url = {://WOS:000175192100064}, author = {Kidd, T. E. and Miller, T. and Chou, M. Y. and Chiang, T. C.} } @article {1404, title = {Electron-hole coupling and the charge density wave transition in TiSe2}, journal = {Physical Review Letters}, volume = {88}, number = {22}, year = {2002}, note = {

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

}, month = {Jun}, pages = {4}, type = {Article}, abstract = {

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.

}, keywords = {1T-TISE2, BAND-STRUCTURE, EXCITONIC INSULATOR, PHOTOEMISSION, SEMIMETAL}, isbn = {0031-9007}, url = {://WOS:000175709100029}, author = {Kidd, T. E. and Miller, T. and Chou, M. Y. and Chiang, T. C.} } @article {1403, title = {Fermi surfaces and energy gaps in Sn/Ge(111)}, journal = {Journal of Physics-Condensed Matter}, volume = {14}, number = {1}, year = {2002}, note = {

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

}, month = {Jan}, pages = {R1-R20}, type = {Review}, abstract = {

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.

}, keywords = {ALPHA-PHASE, CHARGE-DENSITY-WAVE, DEFECTS, INTERFACES, PHASE-TRANSITION}, isbn = {0953-8984}, url = {://WOS:000173811800005}, author = {Chiang, T. C. and Chou, M. Y. and Kidd, T. and Miller, T.} } @article {1406, title = {Atomic-layer-resolved quantum oscillations in the work function: Theory and experiment for Ag/Fe(100)}, journal = {Physical Review B}, volume = {66}, number = {23}, year = {2002}, note = {

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

}, month = {Dec}, pages = {4}, type = {Article}, abstract = {

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.

}, keywords = {AG, BAND-STRUCTURE, CRYSTALLINE, THIN METAL-FILMS, WELLS}, isbn = {1098-0121}, url = {://WOS:000180279400030}, author = {Paggel, J. J. and Wei, C. M. and Chou, M. Y. and Luh, D. A. and Miller, T. and Chiang, T. C.} } @article {1407, title = {Theory of quantum size effects in thin Pb(111) films}, journal = {Physical Review B}, volume = {66}, number = {23}, year = {2002}, note = {

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

}, month = {Dec}, pages = {4}, type = {Article}, abstract = {

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.

}, keywords = {ENERGIES, GROWTH, HEIGHT, ISLANDS, METAL-FILMS, PB, PB/SI(111)-(7X7), UNIFORM}, isbn = {1098-0121}, url = {://WOS:000180279400035}, author = {Wei, C. M. and Chou, M. Y.} } @article {1399, title = {Comparative study of density-functional theories of the exchange-correlation hole and energy in silicon}, journal = {Physical Review B}, volume = {64}, number = {11}, year = {2001}, note = {

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

}, month = {Sep}, pages = {15}, type = {Article}, abstract = {

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.

}, keywords = {ELECTRON-GAS, EXCHANGE, FORMALISM, GENERALIZED GRADIENT APPROXIMATION, GROUND-STATE, KOHN-SHAM, NONLOCAL APPROXIMATION, QUANTUM MONTE-CARLO, SEMICONDUCTORS, SURFACE, SYSTEMS}, isbn = {0163-1829}, url = {://WOS:000171136700050}, author = {Cancio, A. C. and Chou, M. Y. and Hood, R. Q.} } @article {1401, title = {Quantum electronic stability of atomically uniform films}, journal = {Science}, volume = {292}, number = {5519}, year = {2001}, note = {

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

}, month = {May}, pages = {1131-1133}, type = {Article}, abstract = {

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.

}, keywords = {GOLD NANOWIRES, METALS, PHOTOEMISSION, SHELL STRUCTURE, WELLS}, isbn = {0036-8075}, url = {://WOS:000168609200049}, author = {Luh, D. A. and Miller, T. and Paggel, J. J. and Chou, M. Y. and Chiang, T. C.} } @article {1402, title = {Exchange and correlation in the Si atom: A quantum Monte Carlo study}, journal = {Physical Review A}, volume = {64}, number = {2}, year = {2001}, note = {

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

}, month = {Aug}, pages = {16}, type = {Article}, abstract = {

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.

}, keywords = {ASYMPTOTIC-BEHAVIOR, CORRELATION-ENERGY, ENSEMBLES, GENERALIZED GRADIENT APPROXIMATION, GROUND-STATE, INHOMOGENEOUS ELECTRON-GAS, KINETIC-ENERGY, SYSTEMS, WAVE-FUNCTIONS, WEIGHTED-DENSITY-APPROXIMATION}, isbn = {1050-2947}, url = {://WOS:000170297300038}, author = {Puzder, A. and Chou, M. Y. and Hood, R. Q.} } @article {1400, title = {X-ray studies of phonon softening in TiSe2}, journal = {Physical Review Letters}, volume = {86}, number = {17}, year = {2001}, note = {

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

}, month = {Apr}, pages = {3799-3802}, type = {Article}, abstract = {

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.

}, keywords = {DISPERSIONS, EXAMPLE, Silicon, TRANSMISSION SCATTERING}, isbn = {0031-9007}, url = {://WOS:000168338300026}, author = {Holt, M. and Zschack, P. and Hong, H. and Chou, M. Y. and Chiang, T. C.} } @article {1398, title = {Sn/Ge(111) surface charge-density-wave phase transition}, journal = {Physical Review Letters}, volume = {85}, number = {17}, year = {2000}, note = {

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

}, month = {Oct}, pages = {3684-3687}, type = {Article}, abstract = {

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.

}, isbn = {0031-9007}, url = {://WOS:000089996600035}, author = {Kidd, T. E. and Miller, T. and Chou, M. Y. and Chiang, T. C.} } @article {1397, title = {Comment on "Determination of phonon dispersions from x-ray transmission scattering: The example of silicon"}, journal = {Physical Review Letters}, volume = {84}, number = {16}, year = {2000}, note = {

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

}, month = {Apr}, pages = {3733-3733}, type = {Article}, abstract = {n/a}, isbn = {0031-9007}, url = {://WOS:000086504500060}, author = {Chou, M. Y. and Choi, M.} } @article {1393, title = {Role of hydrogen in SiH2 adsorption on Si(100)}, journal = {Physical Review B}, volume = {58}, number = {20}, year = {1998}, note = {

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

}, month = {Nov}, pages = {13363-13366}, type = {Article}, abstract = {

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].

}, keywords = {DISILANE, DISSOCIATION, RECONSTRUCTIONS, SCANNING-TUNNELING-MICROSCOPY, SI(001), SI2H6, SURFACE}, isbn = {1098-0121}, url = {://WOS:000077279800015}, author = {Hong, S. and Chou, M. Y.} } @article {1396, title = {Pair-tunneling states in semiconductor quantum dots: Ground-state behavior in a magnetic field}, journal = {Physical Review B}, volume = {57}, number = {19}, year = {1998}, note = {

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

}, month = {May}, pages = {12281-12284}, type = {Article}, abstract = {

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].

}, isbn = {0163-1829}, url = {://WOS:000073761500074}, author = {Lee, E. and Puzder, A. and Chou, M. Y. and Uzer, T. and Farrelly, D.} } @article {1394, title = {Effect of hydrogen on the surface-energy anisotropy of diamond and silicon}, journal = {Physical Review B}, volume = {57}, number = {11}, year = {1998}, note = {

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

}, month = {Mar}, pages = {6262-6265}, type = {Article}, abstract = {

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).

}, keywords = {AG(111), BY-LAYER GROWTH, DEPENDENCE, HOMOEPITAXY, NUCLEATION, RECONSTRUCTION, SATURATED SI(100) SURFACE, SI, SI(001), SI(111)}, isbn = {0163-1829}, url = {://WOS:000072726400017}, author = {Hong, S. and Chou, M. Y.} } @article {1395, title = {Exchange and correlation in silicon}, journal = {Physical Review B}, volume = {57}, number = {15}, year = {1998}, note = {

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

}, month = {Apr}, pages = {8972-8982}, type = {Article}, abstract = {

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].

}, keywords = {ATOMS, CORRELATION-ENERGY, DENSITY-FUNCTIONAL THEORY, DIAMOND, ELECTRON-GAS, MODEL, QUANTUM MONTE-CARLO, SOLIDS, SYSTEMS, WAVE-FUNCTIONS}, isbn = {0163-1829}, url = {://WOS:000073219900044}, author = {Hood, R. Q. and Chou, M. Y. and Williamson, A. J. and Rajagopal, G. and Needs, R. J.} } @article {1392, title = {Elimination of Coulomb finite-size effects in quantum many-body simulations}, journal = {Physical Review B}, volume = {55}, number = {8}, year = {1997}, note = {

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

}, month = {Feb}, pages = {R4851-R4854}, type = {Article}, abstract = {

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.

}, keywords = {BRILLOUIN-ZONE, MONTE-CARLO CALCULATIONS, POINTS}, isbn = {0163-1829}, url = {://WOS:A1997WL49900001}, author = {Williamson, A. J. and Rajagopal, G. and Needs, R. J. and Fraser, L. M. and Foulkes, W. M. C. and Wang, Y. and Chou, M. Y.} } @article {1388, title = {Modern electronic-structure calculations for real materials}, journal = {Chinese Journal of Physics}, volume = {35}, number = {4}, year = {1997}, note = {

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

}, month = {Aug}, pages = {365-372}, type = {Article; Proceedings Paper}, abstract = {

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.

}, keywords = {DYNAMICS, PHONON DISPERSIONS, PSEUDOPOTENTIALS, SI, Silicon, THERMAL-EXPANSION}, isbn = {0577-9073}, url = {://WOS:A1997XR07700007}, author = {Chou, M. Y.} } @article {1391, title = {Quantum Monte Carlo investigation of exchange and correlation in silicon}, journal = {Physical Review Letters}, volume = {78}, number = {17}, year = {1997}, note = {

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

}, month = {Apr}, pages = {3350-3353}, type = {Article}, abstract = {

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.

}, keywords = {DIAMOND}, isbn = {0031-9007}, url = {://WOS:A1997WW39900031}, author = {Hood, R. Q. and Chou, M. Y. and Williamson, A. J. and Rajagopal, G. and Needs, R. J. and Foulkes, W. M. C.} } @article {1389, title = {Quantum Monte Carlo studies of exchange and correlation in solids}, journal = {Abstracts of Papers of the American Chemical Society}, volume = {213}, year = {1997}, note = {

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

}, month = {Apr}, pages = {125-COMP}, type = {Meeting Abstract}, abstract = {n/a}, isbn = {0065-7727}, url = {://WOS:A1997WP18502757}, author = {Foulkes, W. M. C. and Nekovee, M. and Hood, R. Q. and Chou, M. Y. and Needs, R. J. and Rajagopal, G. and Williamson, A. J.} } @article {1390, title = {Theoretical study of hydrogen-covered diamond (100) surfaces: A chemical-potential analysis}, journal = {Physical Review B}, volume = {55}, number = {15}, year = {1997}, note = {

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

}, month = {Apr}, pages = {9975-9982}, type = {Article}, abstract = {

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.

}, keywords = {AB-INITIO CALCULATIONS, C(100) SURFACES, C2H2, chemisorption, ELECTRONIC-STRUCTURE, PSEUDOPOTENTIALS, RECONSTRUCTION, SATURATED SI(100) SURFACE}, isbn = {0163-1829}, url = {://WOS:A1997WV25100125}, author = {Hong, S. and Chou, M. Y.} } @article {1385, title = {First-principles study of the H-induced reconstruction of W(110)}, journal = {Physical Review B}, volume = {53}, number = {20}, year = {1996}, note = {

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

}, month = {May}, pages = {13734-13739}, type = {Article}, abstract = {

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.

}, keywords = {DIFFUSION, HYDROGEN ADSORPTION, PLANE, PSEUDOPOTENTIALS, SURFACE, TRANSITION-METALS, TUNGSTEN}, isbn = {0163-1829}, url = {://WOS:A1996UN90900075}, author = {Kwak, K. W. and Chou, M. Y. and Troullier, N.} } @article {1386, title = {Total-energy study of hydrogen ordering in PdHx (0<=x<=1)}, journal = {Physical Review B}, volume = {53}, number = {1}, year = {1996}, note = {

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

}, month = {Jan}, pages = {1-4}, type = {Article}, abstract = {

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.

}, keywords = {ATOMS, COLD FUSION, ELECTRONIC-STRUCTURE, METALS, PALLADIUM DEUTERIDE, PDDX, PHASE, PSEUDOPOTENTIAL CALCULATIONS, SYSTEM, TRANSITION}, isbn = {0163-1829}, url = {://WOS:A1996TR04100001}, author = {Wang, Y. and Sun, S. N. and Chou, M. Y.} } @article {1387, title = {Wavelets in self-consistent electronic structure calculations}, journal = {Physical Review Letters}, volume = {76}, number = {15}, year = {1996}, note = {

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

}, month = {Apr}, pages = {2650-2653}, type = {Article}, abstract = {

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.

}, keywords = {PSEUDOPOTENTIALS}, isbn = {0031-9007}, url = {://WOS:A1996UE19000012}, author = {Wei, S. Q. and Chou, M. Y.} } @article {1384, title = {STRUCTURAL AND ELECTRONIC-PROPERTIES OF HEXAGONAL YTTRIUM TRIHYDRIDE}, journal = {Physical Review B}, volume = {51}, number = {12}, year = {1995}, note = {

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

}, month = {Mar}, pages = {7500-7507}, type = {Article}, abstract = {n/a}, keywords = {WAVE}, isbn = {0163-1829}, url = {://WOS:A1995QQ59800013}, author = {Wang, Y. and Chou, M. Y.} } @article {1376, title = {CONTINUOUS FEEDBACK APPROACH FOR CONTROLLING CHAOS}, journal = {Physical Review E}, volume = {50}, number = {3}, year = {1994}, note = {

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\<1177:CAPBOF\>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\<0130:DNF\>2.0.CO;2CHEN, YH CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK

}, month = {Sep}, pages = {2331-2334}, type = {Note}, abstract = {

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.

}, keywords = {BEHAVIOR, CONVECTION, LASER, LOOP, SYSTEM}, isbn = {1063-651X}, url = {://WOS:A1994PJ44300071}, author = {Chen, Y. H. and Chou, M. Y.} } @article {1383, title = {AB-INITIO CALCULATION OF THERMODYNAMIC PROPERTIES OF SILICON}, journal = {Physical Review B}, volume = {50}, number = {19}, year = {1994}, note = {

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

}, month = {Nov}, pages = {14587-14590}, type = {Note}, abstract = {n/a}, keywords = {DIAMOND, DYNAMICS, SEMICONDUCTORS, SI, SOLIDS, THERMAL-EXPANSION}, isbn = {0163-1829}, url = {://WOS:A1994PV10700074}, author = {Wei, S. Q. and Li, C. L. and Chou, M. Y.} } @article {1379, title = {PSEUDOPOTENTIAL PLANE-WAVE STUDY OF ALPHA-YHX}, journal = {Physical Review B}, volume = {49}, number = {19}, year = {1994}, note = {

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

}, month = {May}, pages = {13357-13365}, type = {Article}, abstract = {

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.

}, keywords = {BEHAVIOR, DEFECT, DEUTERIUM, HYDROGEN SOLID-SOLUTIONS, LOW-TEMPERATURE, LUTETIUM, METAL, RESISTIVITY, TOTAL-ENERGY CALCULATIONS, YTTRIUM}, isbn = {0163-1829}, url = {://WOS:A1994NN99300005}, author = {Wang, Y. and Chou, M. Y.} } @article {1378, title = {1ST-PRINCIPLES STUDY OF HYDROGEN ORDERING IN BETA-YH2+X}, journal = {Physical Review B}, volume = {49}, number = {10}, year = {1994}, note = {

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

}, month = {Mar}, pages = {6481-6489}, type = {Article}, abstract = {

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), {\textquoteright}{\textquoteright}40{\textquoteright}{\textquoteright}, 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 {\textquoteright}{\textquoteright}40{\textquoteright}{\textquoteright} 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)].

}, keywords = {AG, alloys, EFFECTIVE-PAIR INTERACTIONS, METAL-SEMICONDUCTOR TRANSITIONS, PDDX, PHASE-DIAGRAMS, RESISTIVITY, STABILITY, SYSTEM}, isbn = {0163-1829}, url = {://WOS:A1994NB50700005}, author = {Sun, S. N. and Wang, Y. and Chou, M. Y.} } @article {1377, title = {TIGHT-BINDING MODEL WITH INTRA-ATOMIC MATRIX-ELEMENTS}, journal = {Physical Review B}, volume = {49}, number = {12}, year = {1994}, note = {

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

}, month = {Mar}, pages = {8506-8509}, type = {Note}, abstract = {

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.

}, keywords = {BOND, CLUSTERS, COVALENT, MOLECULAR-DYNAMICS, SEMICONDUCTORS, SI, Silicon, SIMULATION, SURFACES}, isbn = {0163-1829}, url = {://WOS:A1994NG11600080}, author = {Mercer, J. L. and Chou, M. Y.} } @article {1382, title = {PHONON DISPERSIONS OF SILICON AND GERMANIUM FROM 1ST-PRINCIPLES CALCULATIONS}, journal = {Physical Review B}, volume = {50}, number = {4}, year = {1994}, note = {

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

}, month = {Jul}, pages = {2221-2226}, type = {Article}, abstract = {

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.

}, keywords = {ABINITIO CALCULATION, FORCE-CONSTANTS, LATTICE-DYNAMICS, SI, SOLIDS}, isbn = {0163-1829}, url = {://WOS:A1994PA18700023}, author = {Wei, S. Q. and Chou, M. Y.} } @article {1381, title = {FIRST-PRINCIPLES DETERMINATION OF EQUILIBRIUM CRYSTAL SHAPES FOR METALS AT T=0}, journal = {Physical Review B}, volume = {50}, number = {7}, year = {1994}, note = {

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

}, month = {Aug}, pages = {4859-4862}, type = {Article}, abstract = {

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.

}, keywords = {FCC METALS, FORMS, GRAPHITE, Indium, LEAD, RECONSTRUCTION, relaxation, ROUGHENING TRANSITION, STABILITY, SURFACE ENERGIES}, isbn = {0163-1829}, url = {://WOS:A1994PD75300072}, author = {Wei, S. Q. and Chou, M. Y.} } @article {1380, title = {ENERGETICS AND LATTICE CONTRACTION OF BETA-PHASE YH2+X}, journal = {Physical Review B}, volume = {49}, number = {15}, year = {1994}, note = {

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

}, month = {Apr}, pages = {10731-10734}, type = {Note}, abstract = {

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 \< x \< 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.

}, keywords = {DIHYDRIDE, ELECTRONIC-STRUCTURE, METAL-SEMICONDUCTOR TRANSITIONS, RESISTIVITY, SYSTEM, TOTAL-ENERGY}, isbn = {0163-1829}, url = {://WOS:A1994NJ75600079}, author = {Wang, Y. and Chou, M. Y.} } @article {1370, title = {SHOULD ALL SURFACES BE RECONSTRUCTED - COMMENT}, journal = {Physical Review Letters}, volume = {71}, number = {3}, year = {1993}, note = {

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

}, month = {Jul}, pages = {461-461}, type = {Note}, abstract = {n/a}, isbn = {0031-9007}, url = {://WOS:A1993LN18500040}, author = {Chou, M. Y. and Wei, S. Q. and Vanderbilt, D.} } @article {1373, title = {ASYMMETRIC PHASE-DIAGRAM AND COVERAGE DEPENDENT EFFECTIVE PAIR INTERACTIONS FOR HYDROGEN ON CLOSE-PACKED METAL-SURFACES}, journal = {Surface Science}, volume = {280}, number = {3}, year = {1993}, note = {

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

}, month = {Jan}, pages = {415-429}, type = {Article}, abstract = {

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.

}, keywords = {ADSORPTION, BASAL-PLANE, CLASSIFICATION, CLUSTER-VARIATION METHOD, ELECTRON REFLECTION, LATTICE-GAS MODEL, ORDER-DISORDER TRANSITIONS, RUTHENIUM 001, SUBSURFACE OCCUPATION, YBA2CU3OZ}, isbn = {0039-6028}, url = {://WOS:A1993KG60900020}, author = {Sun, S. N. and Chou, M. Y.} } @article {1371, title = {ENERGETICS OF THE SI(111) AND GE(111) SURFACES AND THE EFFECT OF STRAIN}, journal = {Physical Review B}, volume = {48}, number = {8}, year = {1993}, note = {

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

}, month = {Aug}, pages = {5374-5385}, type = {Article}, abstract = {

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.

}, keywords = {ATOMIC GEOMETRY, BONDED CHAIN MODEL, GE, RECONSTRUCTION, SEMICONDUCTOR SURFACES, SI, SI(001)-(2X1), STATE, TRANSMISSION ELECTRON-DIFFRACTION, X 1)}, isbn = {1098-0121}, url = {://WOS:A1993LV38500048}, author = {Mercer, J. L. and Chou, M. Y.} } @article {1374, title = {PEIERLS DISTORTION IN HEXAGONAL YH(3)}, journal = {Physical Review Letters}, volume = {71}, number = {8}, year = {1993}, note = {

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

}, month = {Aug}, pages = {1226-1229}, type = {Article}, abstract = {

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.

}, keywords = {ELECTRONIC-STRUCTURE, HYDRIDE, hydrogen, METAL-SEMICONDUCTOR TRANSITIONS, PHASE, SYSTEM, WAVE, YTTRIUM}, isbn = {0031-9007}, url = {://WOS:A1993LU28000028}, author = {Wang, Y. and Chou, M. Y.} } @article {1372, title = {TIGHT-BINDING TOTAL ENERGY MODELS FOR SILICON AND GERMANIUM}, journal = {Physical Review B}, volume = {47}, number = {15}, year = {1993}, note = {

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

}, month = {Apr}, pages = {9366-9376}, type = {Article}, abstract = {

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.

}, keywords = {BOND LENGTH, BULK PHASES, CLUSTERS, COVALENT, GROUND-STATE, INTERATOMIC FORCE-FIELDS, MOLECULAR-DYNAMICS, SI, STRUCTURAL-PROPERTIES, SURFACES}, isbn = {0163-1829}, url = {://WOS:A1993KZ50800025}, author = {Mercer, J. L. and Chou, M. Y.} } @article {1375, title = {THEORETICAL-STUDY OF THE BINDING-PROPERTIES AND ELECTRONIC-STRUCTURE OF HYDROGEN IN YTTRIUM}, journal = {Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry \& Chemical Physics}, volume = {181}, year = {1993}, note = {

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

}, pages = {39-42}, type = {Article; Proceedings Paper}, abstract = {

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.

}, keywords = {BINDING OF H IN METALS, CALCULATIONS, ELECTRONIC STRUCTURE, LOCAL DENSITY, Y-HYDRIDES}, isbn = {0942-9352}, url = {://WOS:A1993NB57600005}, author = {Wang, Y. and Chou, M. Y.} } @article {1369, title = {ABINITIO CALCULATION OF FORCE-CONSTANTS AND FULL PHONON DISPERSIONS}, journal = {Physical Review Letters}, volume = {69}, number = {19}, year = {1992}, note = {

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

}, month = {Nov}, pages = {2799-2802}, type = {Article}, abstract = {

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.

}, keywords = {GERMANIUM, LATTICE-DYNAMICS, SI, SOLIDS}, isbn = {0031-9007}, url = {://WOS:A1992JX24500017}, author = {Wei, S. Q. and Chou, M. Y.} } @article {1368, title = {PSEUDOPOTENTIAL PLANE-WAVE CALCULATION OF THE STRUCTURAL-PROPERTIES OF YTTRIUM}, journal = {Physical Review B}, volume = {44}, number = {18}, year = {1991}, note = {

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

}, month = {Nov}, pages = {10339-10342}, type = {Note}, abstract = {

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 "soft" 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.

}, keywords = {FORMALISM, STATE}, isbn = {0163-1829}, url = {://WOS:A1991GP26800062}, author = {Wang, Y. and Chou, M. Y.} } @article {1367, title = {TIGHT-BINDING STUDY OF THE ELECTRONIC-STRUCTURE OF AMORPHOUS-SILICON}, journal = {Physical Review B}, volume = {43}, number = {8}, year = {1991}, note = {

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

}, month = {Mar}, pages = {6768-6771}, type = {Note}, abstract = {

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.

}, keywords = {DANGLING BONDS, DEFECTS, ENERGETICS, FLOATING BONDS, MOLECULAR-DYNAMICS SIMULATIONS, SI}, isbn = {0163-1829}, url = {://WOS:A1991FC70400060}, author = {Mercer, J. L. and Chou, M. Y.} } @article {1366, title = {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}, journal = {Journal of Physical Chemistry}, volume = {94}, number = {5}, year = {1990}, note = {

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

}, month = {Mar}, pages = {1973-1981}, type = {Article}, abstract = {n/a}, isbn = {0022-3654}, url = {://WOS:A1990CU25100047}, author = {Truong, T. N. and Truhlar, D. G. and Chelikowsky, J. R. and Chou, M. Y.} } @article {1363, title = {CONTINUUM THEORY FOR LUMPING NONLINEAR REACTIONS}, journal = {Aiche Journal}, volume = {34}, number = {9}, year = {1988}, note = {

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

}, month = {Sep}, pages = {1519-1527}, type = {Article}, abstract = {n/a}, isbn = {0001-1541}, url = {://WOS:A1988Q175800013}, author = {Chou, M. Y. and Ho, T. C.} } @article {1361, title = {ELECTRONIC AND STRUCTURAL-PROPERTIES OF ELEMENTAL COPPER - A PSEUDOPOTENTIAL LOCAL-ORBITAL CALCULATION}, journal = {Physical Review B}, volume = {38}, number = {12}, year = {1988}, note = {

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

}, month = {Oct}, pages = {7966-7971}, type = {Article}, abstract = {n/a}, isbn = {0163-1829}, url = {://WOS:A1988Q803200007}, author = {Chelikowsky, J. R. and Chou, M. Y.} } @article {1364, title = {BAND TAILS, PATH-INTEGRALS, INSTANTONS, POLARONS, AND ALL THAT}, journal = {Ibm Journal of Research and Development}, volume = {32}, number = {1}, year = {1988}, note = {

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

}, month = {Jan}, pages = {82-92}, type = {Article}, abstract = {n/a}, isbn = {0018-8646}, url = {://WOS:A1988M468800012}, author = {Cohen, M. H. and Chou, M. Y. and Economou, E. N. and John, S. and Soukoulis, C. M.} } @article {1362, title = {ABINITIO PSEUDOPOTENTIAL LOCAL-DENSITY DESCRIPTION OF THE STRUCTURAL-PROPERTIES OF SMALL CARBON CLUSTERS}, journal = {Physical Review B}, volume = {37}, number = {11}, year = {1988}, note = {

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

}, month = {Apr}, pages = {6504-6507}, type = {Note}, abstract = {n/a}, isbn = {1098-0121}, url = {://WOS:A1988N029800072}, author = {Chelikowsky, J. R. and Chou, M. Y.} } @article {1365, title = {DENSITY OF STATES FOR AN ELECTRON IN A CORRELATED GAUSSIAN RANDOM POTENTIAL - THEORY OF THE URBACH TAIL}, journal = {Physical Review B}, volume = {37}, number = {12}, year = {1988}, note = {

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

}, month = {Apr}, pages = {6963-6976}, type = {Article}, abstract = {n/a}, isbn = {0163-1829}, url = {://WOS:A1988N126800042}, author = {John, S. and Chou, M. Y. and Cohen, M. H. and Soukoulis, C. M.} } @article {1355, title = {1ST-PRINCIPLES STUDY OF HYDROGEN ADSORPTION ON RU(0001) - POSSIBLE OCCUPATION OF SUBSURFACE SITES}, journal = {Physical Review Letters}, volume = {59}, number = {15}, year = {1987}, note = {

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

}, month = {Oct}, pages = {1737-1740}, type = {Article}, abstract = {n/a}, isbn = {0031-9007}, url = {://WOS:A1987K321000030}, author = {Chou, M. Y. and Chelikowsky, J. R.} } @article {1357, title = {PHYSICS OF METAL-CLUSTERS}, journal = {Journal of Physical Chemistry}, volume = {91}, number = {12}, year = {1987}, note = {

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, 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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, 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}, month = {Jun}, pages = {3141-3149}, type = {Article}, abstract = {n/a}, isbn = {0022-3654}, url = {://WOS:A1987H743100009}, author = {Cohen, M. L. and Chou, M. Y. and Knight, W. D. and Deheer, W. A.} } @article {1359, title = {ALKALI-METAL CLUSTERS AND THE JELLIUM MODEL}, journal = {Chemical Physics Letters}, volume = {134}, number = {1}, year = {1987}, note = {

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

}, month = {Feb}, pages = {1-5}, type = {Article}, abstract = {n/a}, isbn = {0009-2614}, url = {://WOS:A1987G352200001}, author = {Knight, W. D. and Deheer, W. A. and Saunders, W. A. and Clemenger, K. and Chou, M. Y. and Cohen, M. L.} } @article {1356, title = {STRUCTURAL-PROPERTIES OF THE RU(0001) SURFACE}, journal = {Physical Review B}, volume = {35}, number = {5}, year = {1987}, note = {

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

}, month = {Feb}, pages = {2124-2127}, type = {Article}, abstract = {n/a}, isbn = {0163-1829}, url = {://WOS:A1987F987000002}, author = {Chou, M. Y. and Chelikowsky, J. R.} } @article {1360, title = {ELECTRONIC SHELL STRUCTURE OF SIMPLE METAL HETEROCLUSTERS}, journal = {Physical Review B}, volume = {36}, number = {6}, year = {1987}, note = {

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

}, month = {Aug}, pages = {3455-3458}, type = {Note}, abstract = {n/a}, isbn = {0163-1829}, url = {://WOS:A1987K200600061}, author = {Zhang, S. B. and Cohen, M. L. and Chou, M. Y.} } @article {1358, title = {ELECTRONIC SHELL STRUCTURE AND METAL-CLUSTERS}, journal = {Solid State Physics-Advances in Research and Applications}, volume = {40}, year = {1987}, note = {

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V6, P1, DOI 10.1017/S0022112059000477 PHILLIPS JC, 1959, PHYS REV, V116, P287, DOI 10.1103/PhysRev.116.287 MAYER MG, 1955, ELEMENTARY THEORY NU NILSSON SG, 1955, MAT FYS MEDD K DAN V, V29 WOODS RD, 1954, PHYS REV, V95, P577, DOI 10.1103/PhysRev.95.577 MAYER MG, 1950, PHYS REV, V78, P16, DOI 10.1103/PhysRev.78.16 WEISSKOPF VF, 1950, HELV PHYS ACTA, V23, P187 MAYER MG, 1949, PHYS REV, V75, P1969, DOI 10.1103/PhysRev.75.1969 MAYER MG, 1948, PHYS REV, V74, P235, DOI 10.1103/PhysRev.74.235 OSBORN JA, 1945, PHYS REV, V67, P351, DOI 10.1103/PhysRev.67.351 ELSASSER W, 1934, J PHYS RADIUM, V5, P625 Elsasser WM, 1933, J PHYS-PARIS, V4, P549, DOI 10.1051/jphysrad:01933004010054900 Taylor HS, 1933, J CHEM PHYS, V1, P68, DOI 10.1063/1.1749222 Bartlett JH, 1932, PHYS REV, V41, P370, DOI 10.1103/PhysRev.41.370.2 CHOU MY, UNPUB ENERGY LEVEL CDEHEER, WA KNIGHT, WD CHOU, MY COHEN, MLACADEMIC PRESS INC JNL-COMP SUBSCRIPTIONSSAN DIEGO

}, pages = {93-181}, type = {Review}, abstract = {n/a}, isbn = {0081-1947}, url = {://WOS:A1987M258200003}, author = {Deheer, W. A. and Knight, W. D. and Chou, M. Y. and Cohen, M. L.} } @article {1354, title = {PSEUDOPOTENTIAL APPROACHES TO THE STRUCTURAL ENERGIES OF CRYSTALLINE SOLIDS AND SOLID-SURFACES}, journal = {Physics and Chemistry of Minerals}, volume = {14}, number = {4}, year = {1987}, note = {

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

}, pages = {308-314}, type = {Article}, abstract = {n/a}, isbn = {0342-1791}, url = {://WOS:A1987H478400004}, author = {Chelikowsky, J. R. and Chou, M. Y.} } @article {1352, title = {THEORETICAL COMPTON PROFILES OF GRAPHITE AND LIC6}, journal = {Physical Review B}, volume = {33}, number = {10}, year = {1986}, note = {

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 \& 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

}, month = {May}, pages = {6619-6626}, type = {Article}, abstract = {n/a}, isbn = {1098-0121}, url = {://WOS:A1986C337800007}, author = {Chou, M. Y. and Cohen, M. L. and Louie, S. G.} } @article {1350, title = {ABINITIO STUDY OF THE STRUCTURAL-PROPERTIES OF MAGNESIUM}, journal = {Solid State Communications}, volume = {57}, number = {10}, year = {1986}, note = {

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

}, month = {Mar}, pages = {785-788}, type = {Article}, abstract = {n/a}, isbn = {0038-1098}, url = {://WOS:A1986A163500002}, author = {Chou, M. Y. and Cohen, M. L.} } @article {1353, title = {ELASTIC JELLIUM SPHERE IN A STATIC ELECTRIC-FIELD}, journal = {Physical Review B}, volume = {34}, number = {2}, year = {1986}, note = {

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

}, month = {Jul}, pages = {732-739}, type = {Article}, abstract = {n/a}, isbn = {0163-1829}, url = {://WOS:A1986D348400026}, author = {Sheng, P. and Chou, M. Y. and Cohen, M. L.} } @article {1351, title = {ELECTRONIC SHELL STRUCTURE IN SIMPLE METAL-CLUSTERS}, journal = {Physics Letters A}, volume = {113}, number = {8}, year = {1986}, note = {

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

}, month = {Jan}, pages = {420-424}, type = {Article}, abstract = {n/a}, isbn = {0375-9601}, url = {://WOS:A1986AZD4200007}, author = {Chou, M. Y. and Cohen, M. L.} } @article {1349, title = {GROUND-STATE PROPERTIES OF BE2 - A PSEUDOPOTENTIAL LOCAL-DENSITY APPROACH}, journal = {Physical Review A}, volume = {31}, number = {5}, year = {1985}, note = {

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

}, pages = {3444-3446}, type = {Note}, abstract = {n/a}, isbn = {1050-2947}, url = {://WOS:A1985AGU1900069}, author = {Richardson, S. L. and Chou, M. Y. and Cohen, M. L.} } @article {1348, title = {THEORETICAL-STUDY OF STACKING-FAULTS IN SILICON}, journal = {Physical Review B}, volume = {32}, number = {12}, year = {1985}, note = {

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

}, pages = {7979-7987}, type = {Article}, abstract = {n/a}, isbn = {1098-0121}, url = {://WOS:A1985AWE9100042}, author = {Chou, M. Y. and Cohen, M. L. and Louie, S. G.} } @article {1345, title = {ANGLE-RESOLVED PHOTOEMISSION-STUDY OF THE ELECTRONIC-STRUCTURE OF BERYLLIUM - BULK BAND DISPERSIONS AND MANY-ELECTRON EFFECTS}, journal = {Physical Review B}, volume = {30}, number = {10}, year = {1984}, note = {

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

}, pages = {5500-5507}, type = {Article}, abstract = {n/a}, isbn = {1098-0121}, url = {://WOS:A1984TS21800010}, author = {Jensen, E. and Bartynski, R. A. and Gustafsson, T. and Plummer, E. W. and Chou, M. Y. and Cohen, M. L. and Hoflund, G. B.} } @article {1344, title = {ELECTRON MOMENTUM DISTRIBUTION IN GRAPHITE AND LITHIUM-INTERCALATED GRAPHITE}, journal = {Physical Review B}, volume = {30}, number = {2}, year = {1984}, note = {

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

}, pages = {1062-1064}, type = {Note}, abstract = {n/a}, isbn = {0163-1829}, url = {://WOS:A1984TA51400083}, author = {Chou, M. Y. and Louie, S. G. and Cohen, M. L. and Holzwarth, N. A. W.} } @article {1346, title = {ELECTRONIC SHELL STRUCTURE AND ABUNDANCES OF SODIUM CLUSTERS}, journal = {Physical Review Letters}, volume = {52}, number = {24}, year = {1984}, note = {

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

}, pages = {2141-2143}, type = {Article}, abstract = {n/a}, isbn = {0031-9007}, url = {://WOS:A1984SU57700012}, author = {Knight, W. D. and Clemenger, K. and Deheer, W. A. and Saunders, W. A. and Chou, M. Y. and Cohen, M. L.} } @article {1347, title = {TEMPERATURE-INDUCED AND PRESSURE-INDUCED CRYSTAL PHASE-TRANSITIONS IN BE}, journal = {Journal of Physics C-Solid State Physics}, volume = {17}, number = {12}, year = {1984}, note = {

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

}, pages = {2065-2073}, type = {Article}, abstract = {n/a}, isbn = {0022-3719}, url = {://WOS:A1984SP82200006}, author = {Lam, P. K. and Chou, M. Y. and Cohen, M. L.} } @article {1343, title = {TOTAL ENERGIES, ABUNDANCES, AND ELECTRONIC SHELL STRUCTURE OF LITHIUM, SODIUM, AND POTASSIUM CLUSTERS}, journal = {Solid State Communications}, volume = {52}, number = {7}, year = {1984}, note = {

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

}, pages = {645-648}, type = {Article}, abstract = {n/a}, isbn = {0038-1098}, url = {://WOS:A1984TQ43700004}, author = {Chou, M. Y. and Cleland, A. and Cohen, M. L.} } @article {1342, title = {ABINITIO STUDY OF STRUCTURAL AND ELECTRONIC-PROPERTIES OF BERYLLIUM}, journal = {Physical Review B}, volume = {28}, number = {8}, year = {1983}, note = {

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

}, pages = {4179-4185}, type = {Article}, abstract = {n/a}, isbn = {0163-1829}, url = {://WOS:A1983RN37600010}, author = {Chou, M. Y. and Lam, P. K. and Cohen, M. L.} } @article {1341, title = {CALCULATION OF THE COMPTON PROFILE OF BERYLLIUM}, journal = {Physical Review B}, volume = {28}, number = {4}, year = {1983}, note = {

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

}, pages = {1696-1700}, type = {Article}, abstract = {n/a}, isbn = {1098-0121}, url = {://WOS:A1983RC43900004}, author = {Chou, M. Y. and Lam, P. K. and Cohen, M. L.} }