Abstract: By use of the self-consistent method of linear muffin-tin orbitals with the atomic sphere approximation on the basis of density functional theory, the total energies and the electron-ic sTructures ofNi, Al, and their hydrides NiH. A1H and Ni3AlH are calculated. The theoretical excess energies and the lattice strains due to hydrogen absorption consequently obtained from the ah initio results indicate that Ni is a better hydrogen absorber than Al, an. the absorptivity of Ni3Al dramatically decreases owing to the repulsion between Al and H On the other hand, the changes of band structures due to hydrogenation are found to be remparkable except that tor Al. and they are shown to be the qualitative manifestation of existing conclusions from photoemission experiments.

Key words: total energy, electronic structure, hydrogenized Ni. Ai. Ni3Al