THEORETICAL-STUDY OF THE BINDING-PROPERTIES AND ELECTRONIC-STRUCTURE OF HYDROGEN IN YTTRIUM

Citation:
Wang, Y, Chou MY.  1993.  THEORETICAL-STUDY OF THE BINDING-PROPERTIES AND ELECTRONIC-STRUCTURE OF HYDROGEN IN YTTRIUM. Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics. 181:39-42.

Abstract:

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.

Notes:

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