<?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%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">ENERGETICS AND LATTICE CONTRACTION OF BETA-PHASE YH2+X</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">DIHYDRIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">ELECTRONIC-STRUCTURE</style></keyword><keyword><style  face="normal" font="default" size="100%">METAL-SEMICONDUCTOR TRANSITIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">RESISTIVITY</style></keyword><keyword><style  face="normal" font="default" size="100%">SYSTEM</style></keyword><keyword><style  face="normal" font="default" size="100%">TOTAL-ENERGY</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">1994</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Apr</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:A1994NJ75600079</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">15</style></number><volume><style face="normal" font="default" size="100%">49</style></volume><pages><style face="normal" font="default" size="100%">10731-10734</style></pages><isbn><style face="normal" font="default" size="100%">0163-1829</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The cubic YH2+x system with an extended hydrogen composition is studied using the pseudopotential method and the local-density-functional approximation with a plane-wave basis. The study focuses on the beta phase with the metal atoms forming a face-centered-cubic lattice and the octahedral sites partially occupied by hydrogen for 0 &amp;lt; x &amp;lt; 1. The self-consistent total-energy calculation is performed by employing the supercell modeling method. The structural property, in particular, the volume contraction with increasing x, is investigated by analyzing the energy changes for different site occupation. It is found that the lattice contracts mainly to increase the interaction of the additional electron and the metal d potential. In addition, the (420)-plane ordering of the x-excess hydrogen is examined for YH2.25 and is confirmed by energetics studies.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Note</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:A1994NJ75600079</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: NJ756Times Cited: 15Cited Reference Count: 37Cited References:      WANG Y, 1993, PHYS REV LETT, V71, P1226, DOI 10.1103/PhysRevLett.71.1226     FUKAI Y, 1993, METAL HYDROGEN SYSTE     ANDRE G, 1992, PHYS REV B, V46, P8644, DOI 10.1103/PhysRevB.46.8644     DAOU JN, 1992, PHYS REV B, V45, P10907, DOI 10.1103/PhysRevB.45.10907     WANG Y, 1991, PHYS REV B, V44, P10339, DOI 10.1103/PhysRevB.44.10339     LU ZW, 1991, PHYS REV B, V44, P512, DOI 10.1103/PhysRevB.44.512     VAJDA P, 1991, PHYS REV LETT, V66, P3176, DOI 10.1103/PhysRevLett.66.3176     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     SHINAR J, 1990, PHYS REV LETT, V64, P563, DOI 10.1103/PhysRevLett.64.563     MANCHESTER FD, 1990, METAL HYDROGEN SYSTE     MIN BJ, 1989, PHYS REV B, V40, P7532, DOI 10.1103/PhysRevB.40.7532     SHINAR J, 1988, PHYS REV B, V37, P2066, DOI 10.1103/PhysRevB.37.2066     VAJDA P, 1987, PHYS REV B, V36, P8669, DOI 10.1103/PhysRevB.36.8669     WEI SH, 1987, PHYS REV B, V36, P4163, DOI 10.1103/PhysRevB.36.4163     FU CL, 1983, PHYS REV B, V28, P5480, DOI 10.1103/PhysRevB.28.5480     KULIKOV NI, 1982, J LESS-COMMON MET, V88, P307, DOI 10.1016/0022-5088(82)90238-7     MISEMER DK, 1982, PHYS REV B, V26, P5634, DOI 10.1103/PhysRevB.26.5634     FUJIMORI A, 1981, J PHYS C SOLID STATE, V14, P1427     FUJIMORI A, 1980, PHYS REV B, V22, P3573, DOI 10.1103/PhysRevB.22.3573     GUPTA M, 1980, PHYS REV B, V22, P6074, DOI 10.1103/PhysRevB.22.6074     IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009     KULIKOV I, 1979, Z PHYS CHEM, V117, P113     PETERMAN DJ, 1979, PHYS REV B, V19, P4867, DOI 10.1103/PhysRevB.19.4867     PETERMAN DJ, 1979, PHYS REV B, V20, P5313, DOI 10.1103/PhysRevB.20.5313     BEAUDRY BJ, 1978, HDB PHYSICS CHEM RAR     GUPTA M, 1978, SOLID STATE COMMUN, V27, P1355, DOI 10.1016/0038-1098(78)91571-5     LIBOWITZ GG, 1972, PHYS REV B, V6, P4540, DOI 10.1103/PhysRevB.6.4540     SWITENDICK AC, 1971, INT J QUANTUM CHEM, V5, P459     SWITENDI.AC, 1970, SOLID STATE COMMUN, V8, P1463, DOI 10.1016/0038-1098(70)90720-9     ANDERSON OL, 1966, J PHYS CHEM SOLIDS, V27, P547, DOI 10.1016/0022-3697(66)90199-5     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     MANSMANN M, 1964, J PHYS-PARIS, V25, P454, DOI 10.1051/jphys:01964002505045400     PEBLER A, 1962, J PHYS CHEM-US, V66, P148, DOI 10.1021/j100807a033     Murnaghan FD, 1944, P NATL ACAD SCI USA, V30, P244, DOI 10.1073/pnas.30.9.244     Wigner E, 1934, PHYS REV, V46, P1002, DOI 10.1103/PhysRev.46.1002     SUN SJ, IN PRESS PHYS REV BWANG, Y CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">WANG, Y (reprint author), GEORGIA INST TECHNOL,SCH PHYS,ATLANTA,GA 30332</style></auth-address></record></records></xml>