PSEUDOPOTENTIAL PLANE-WAVE STUDY OF ALPHA-YHX

Citation:
Wang, Y, Chou MY.  1994.  PSEUDOPOTENTIAL PLANE-WAVE STUDY OF ALPHA-YHX, May. Physical Review B. 49:13357-13365., Number 19

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.

Notes:

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

Website