Abstract
Abstract Two ternary metal hydrides of the family M 2 M'H x , where M is a divalent simple or rare earth metal and M' is a transition metal, are studied using the augmented plane wave band structure method. The nature and the relative strength of the transition metal-hydrogen, divalent metalhydrogen and hydrogen-hydrogen interactions are inferred from our partial wave analysis of the wavefunctions at the metal and hydrogen sites. The compounds are found to be semiconductors, and the gap originates from a splitting of the transition metal M' d bands. The t 2g manifold, which does not interact with the H s states, forms narrow filled bands which are separated by a gap from the antibonding empty (M′ d(e g ))-(H s) states. The electronic origin of the maximum hydrogen capacity in this family of compounds is discussed.
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