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By use of the self-consistent method of linear muffin-tin orbitals with the atomic sphere approximation on the basis of densitv functional theory the total energies and the electron- ic structures of Ni,AL,and their hvdrides NiH.AIH and Ni_3AlH are caleulated.The the- oretical excess energies and the lattice strains due to hydrogen absorption consequentlv obtained from the ab initio results indicate that Ni is a better hvdrogen absorber than Al,anthe absorptivity of Ni_3Al dramaticallv decreases owing to the repulsion between Al and H On the other hand,the changes of band structures due to hydrogenation are found to beremparkable except that for Al.and ther are shown to be the qualitative mani(?)estation of existing conclusions form photoemission experiments.
By use of the self-consistent method of linear muffin-tin orbitals with the atomic sphere approximation on the basis of densitv functional theory the total energies and the electron-ic structures of Ni, AL, and their hvdrides NiH.AIH and Ni_3AlH are caleulated The same ore as the energies and the lattice due due to hydrogen absorption consequentlv obtained from the ab initio results indicate that Ni is a better hvdrogen absorber than Al, anthe absorptivity of Ni_3Al dramaticallv up due to the repulsion between Al and H On the other hand, the changes of band structures due to hydrogenation are found to beremparkable except that for Al.and ther are shown to be the qualitative mani (?) estation of existing conclusions form photoemission experiments.