The electronic structure and energetics of LaNi5, its hydrogen solution (al
pha-La2Ni10H) and its hydride (beta-La2Ni10H14) were investigated by means
of the tight-binding linear muffin-tin orbital method within the atomic sph
ere approximation (TB-LMTO-ASA). Preferred site occupation of the absorbed
hydrogen atoms was investigated in terms of the charge density of the inter
stitial 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 after optimising the kinetic energy of the elec
trons outside the atomic spheres and the interstitial sphere radii. (C) 199
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