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Electronic Structure and Energetics of LaNi5, α-La2Ni10H and β-La2Ni10H14

Published online by Cambridge University Press:  10 February 2011

H. Nakamura ,
D. Nguyen-Manh  and
D. G. Pettifor
H. Nakamura
Affiliation:
Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, U.K.
D. Nguyen-Manh
Affiliation:
Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, U.K.
D. G. Pettifor
Affiliation:
Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, U.K.
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Abstract

The electronic structure and energetics of LaNi5, its hydrogen solution (α-La2Ni10H) and its hydride (β-La2Ni10H14) were investigated by means of the tight-binding linear muffin-tin orbitals method within the atomic sphere approximation (TB-LMTO-ASA). Preferred site occupancy by the absorbed hydrogen atoms was investigated in terms of the charge density of the interstitial sites and the total energy, both of which indicate that the 6m site in the P6/mmm symmetry is the most preferred. A negative heat of formation of La2Ni10H14 was obtained from the total energy calculations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 513: Symposium H – Hydrogen in Semiconductors and Metals , 1998 , 73
Copyright
Copyright © Materials Research Society 1998

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References

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