Calculations of the electronic structure of disordered transition metal dihydrides

Abstract

Employing the tight binding coherent potential approximation method, we investigated the electronic structure of the substitutionally disordered transition metal dihydride series Ti 1- y Nb y H x , Ti 1- y V y H x (0 ⩽ y ⩽ 1; 1.5 ⩽ x ⩽ 2.0). These alloys contain disorder on both the metal and hydrogen sublattices. We found that trends in the region of the Fermi level display rigid band-like characteristics for the substitution of niobium or vanadium for titanium, and for the hydrogen disorder as well. The calculations are compared with electronic specific heat measurements and predictions based on nuclear magnetic resonance experiments.