@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 = {<p>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</p>
},
	month = {Jan},
	pages = {1-4},
	type = {Article},
	abstract = {<p>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.</p>
},
	keywords = {ATOMS, COLD FUSION, ELECTRONIC-STRUCTURE, METALS, PALLADIUM DEUTERIDE, PDDX, PHASE, PSEUDOPOTENTIAL CALCULATIONS, SYSTEM, TRANSITION},
	isbn = {0163-1829},
	url = {<Go to ISI>://WOS:A1996TR04100001},
	author = {Wang, Y. and Sun, S. N. and Chou, M. Y.}
}
