Abstract
We applied the tight-binding coherent potential approximation method to a study of the electronic structure of TiFeH x . The starting point of these calculations was a Slater-Koster fit to the band structure of TiFe at one end of the compositional spectrum and of TiFeH 1.0 at the other end. We obtained the densities of states, decomposed per site and also per angular momentum component, as a function of the hydrogen content. These densities of states were used to examine the effect of hydrogenation on both the bonding and antibonding levels as well as on the position of the Fermi level.
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