@article {1375,
	title = {THEORETICAL-STUDY OF THE BINDING-PROPERTIES AND ELECTRONIC-STRUCTURE OF HYDROGEN IN YTTRIUM},
	journal = {Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry \& Chemical Physics},
	volume = {181},
	year = {1993},
	note = {<p>ISI Document Delivery No.: NB576Times Cited: 1Cited Reference Count: 11Cited References:      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     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     LIU F, 1989, PHYS REV LETT, V63, P1396, DOI 10.1103/PhysRevLett.63.1396     PICKETT WE, 1989, COMPUT PHYS REP, V9, P115, DOI 10.1016/0167-7977(89)90002-6     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     WEAVER JH, 1985, PHYS REV B, V32, P3562, DOI 10.1103/PhysRevB.32.3562     KATAMIAN D, 1981, PHYS REV B, V23, P624     MANSMANN M, 1964, J PHYS-PARIS, V25, P454, DOI 10.1051/jphys:01964002505045400WANG, Y CHOU, MY3rd International Symposium on Metal-Hydrogen Systems: Fundamentals and ApplicationsJUN 08-12, 1992UPPSALA, SWEDENR OLDENBOURG VERLAGMUNICH 80Part 1-2</p>
},
	pages = {39-42},
	type = {Article; Proceedings Paper},
	abstract = {<p>The structural and electronic properties of hydrogen in yttrium are studied using the pseudopotential method within the local-density-functional approximation (LDA). Different concentration regions are considered for the alpha and beta phases. The binding energies associated with different interstitial sites are evaluated as well as the diffusion energy barrier and local vibrational modes. It is found that the occupation of the tetrahedral site is energetically more favorable than that of the octahedral site in the alpha phase. The calculated vibrational frequency is in excellent agreement with the value observed in neutron scattering experiments. Possibility of pairing is also examined from the consideration of energetics.</p>
},
	keywords = {BINDING OF H IN METALS, CALCULATIONS, ELECTRONIC STRUCTURE, LOCAL DENSITY, Y-HYDRIDES},
	isbn = {0942-9352},
	url = {<Go to ISI>://WOS:A1993NB57600005},
	author = {Wang, Y. and Chou, M. Y.}
}
