@article {1379,
	title = {PSEUDOPOTENTIAL PLANE-WAVE STUDY OF ALPHA-YHX},
	journal = {Physical Review B},
	volume = {49},
	number = {19},
	year = {1994},
	note = {<p>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</p>
},
	month = {May},
	pages = {13357-13365},
	type = {Article},
	abstract = {<p>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.</p>
},
	keywords = {BEHAVIOR, DEFECT, DEUTERIUM, HYDROGEN SOLID-SOLUTIONS, LOW-TEMPERATURE, LUTETIUM, METAL, RESISTIVITY, TOTAL-ENERGY CALCULATIONS, YTTRIUM},
	isbn = {0163-1829},
	url = {<Go to ISI>://WOS:A1994NN99300005},
	author = {Wang, Y. and Chou, M. Y.}
}
