<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Alford, J. A.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author><author><style face="normal" font="default" size="100%">Chang, E. K.</style></author><author><style face="normal" font="default" size="100%">Louie, S. G.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">First-principles studies of quasiparticle band structures of cubic YH3 and LaH3</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ENERGIES</style></keyword><keyword><style  face="normal" font="default" size="100%">FILMS</style></keyword><keyword><style  face="normal" font="default" size="100%">GAPS</style></keyword><keyword><style  face="normal" font="default" size="100%">HYDRIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">LANTHANUM</style></keyword><keyword><style  face="normal" font="default" size="100%">METALS</style></keyword><keyword><style  face="normal" font="default" size="100%">QUASI-PARTICLE CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">SEMICONDUCTORS</style></keyword><keyword><style  face="normal" font="default" size="100%">SOLIDS</style></keyword><keyword><style  face="normal" font="default" size="100%">SWITCHABLE OPTICAL-PROPERTIES</style></keyword><keyword><style  face="normal" font="default" size="100%">YTTRIUM</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2003</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Mar</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000182158000041</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">12</style></number><volume><style face="normal" font="default" size="100%">67</style></volume><pages><style face="normal" font="default" size="100%">7</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Quasiparticle band structures for the cubic trihydrides YH3 and LaH3 have been calculated by evaluating the self-energy in the GW approximation using ab initio pseudopotentials and plane waves. These are the prototype metal hydrides that exhibit switchable optical properties. For both materials, the local-density approximation (LDA) yields semimetallic energy bands with a direct overlap of about 1 eV. We find the self-energy correction to the LDA energies opens a gap at Gamma of 0.8-0.9 eV for LaH3 and 0.2-0.3 eV for YH3, where the latter is in sharp contrast to a previous study using linear-muffin-tin orbitals. The quasiparticle band gaps are analyzed as a function of an initial shift in the LDA bands used to evaluate the random-phase approximation screening in constructing the self-energy. We also make a comparison of results obtained by using two different pseudopotentials, each designed to better approximate exchange and correlation between the semicore states and valence states of Y and La.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000182158000041</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 666CLTimes Cited: 15Cited Reference Count: 34Cited References:      Usuda M, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.125101     van Gelderen P, 2002, PHYS REV B, V66     Chang EK, 2001, PHYS REV B, V64     van der Molen SJ, 2001, PHYS REV B, V63     van Gogh ATM, 2001, PHYS REV B, V63, part. no., DOI 10.1103/PhysRevB.63.195105     Kierey H, 2001, PHYS REV B, V63     van Gelderen P, 2000, PHYS REV LETT, V85, P2989, DOI 10.1103/PhysRevLett.85.2989     Miyake T, 2000, PHYS REV B, V61, P16491, DOI 10.1103/PhysRevB.61.16491     Aulbur WG, 2000, SOLID STATE PHYS, V54, P1     OSHIKIRI M, 2000, J PHYS SOC JPN, V69, P2123     Ng KK, 1999, PHYS REV B, V59, P5398, DOI 10.1103/PhysRevB.59.5398     van der Sluis P, 1998, APPL PHYS LETT, V73, P1826, DOI 10.1063/1.122295     Rohlfing M, 1998, PHYS REV B, V57, P6485, DOI 10.1103/PhysRevB.57.6485     Eder R, 1997, PHYS REV B, V56, P10115, DOI 10.1103/PhysRevB.56.10115     Shirley EL, 1997, PHYS REV B, V56, P6648, DOI 10.1103/PhysRevB.56.6648     vanderSluis P, 1997, APPL PHYS LETT, V70, P3356, DOI 10.1063/1.119169     Kelly PJ, 1997, PHYS REV LETT, V78, P1315, DOI 10.1103/PhysRevLett.78.1315     Huiberts JN, 1996, NATURE, V380, P231, DOI 10.1038/380231a0     ROHLFING M, 1995, PHYS REV LETT, V75, P3489, DOI 10.1103/PhysRevLett.75.3489     WANG Y, 1994, PHYS REV B, V49, P10731, DOI 10.1103/PhysRevB.49.10731     WANG Y, 1993, PHYS REV LETT, V71, P1226, DOI 10.1103/PhysRevLett.71.1226     DEKKER JP, 1993, J PHYS-CONDENS MAT, V5, P4805, DOI 10.1088/0953-8984/5/27/025     WANG Y, 1991, PHYS REV B, V44, P10339, DOI 10.1103/PhysRevB.44.10339     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     NORTHRUP JE, 1989, PHYS REV B, V39, P8198, DOI 10.1103/PhysRevB.39.8198     HYBERTSEN MS, 1986, PHYS REV B, V34, P5390, DOI 10.1103/PhysRevB.34.5390     PERDEW JP, 1983, PHYS REV LETT, V51, P1884, DOI 10.1103/PhysRevLett.51.1884     SHAM LJ, 1983, PHYS REV LETT, V51, P1888, DOI 10.1103/PhysRevLett.51.1888     LOUIE SG, 1982, PHYS REV B, V26, P1738, DOI 10.1103/PhysRevB.26.1738     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     HEDIN L, 1969, SOLID STATE PHYS, V23, P1     HEDIN L, 1965, PHYS REV, V139, pA796, DOI 10.1103/PhysRev.139.A796     WISER N, 1963, PHYS REV, V129, P62, DOI 10.1103/PhysRev.129.62     ADLER SL, 1962, PHYS REV, V126, P413, DOI 10.1103/PhysRev.126.413Alford, JA Chou, MY Chang, EK Louie, SGAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA. Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. Univ Calif Berkeley, Lawrence Berkeley Lab, Div Mat Sci, Berkeley, CA 94720 USA.Alford, JA (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record></records></xml>