Abstract
In experiments by Peretz et al. on the pseudobinary system Zr(V x −Co 1− x)in2 , an order-of-magnitude increase has been found in the hydrogen affinity at the vanadium-rich end compared with that at the cobalt-rich end. Didisheim et al. have identified the tetrahedral interstitial sites as the positions at which hydrogen (or deuterium) atoms are located. To investigate the hydrogen storage behavior in these compounds we have used the results of self-consistent augmented plane wave calculations for ZrV 2 and ZrCo 2 as the basis for a muffin tin Green's function study of dilute hydrogen impurities. We provide an evaluation of the applicability of this method (with suitable generalization) to the hydrides of Laves phases and discuss the self-consistent defect charge and state densities and their implications for bonding in these systems.
Published Version
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