Self-consistent band structure calculations of titanium, zirconium and hafnium dihydrides

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Abstract We performed self-consistent augmented plane wave calculations of the electronic energy band structure of cubic TiH2, ZrH2 and HfH2. Although qualitatively similar to previous studies, these calculations show large quantitative differences. We find differences in the ordering of energy levels, the Fermi level (FL) values of the density of states (DOS) and the characteristic bandwidths. The tetragonal distortion observed at stoichiometry makes detailed comparison with experiment tenuous; however, these calculations are in better agreement with the photoelectron data than are the non-self-consistent calculations. We also calculated the electron-phonon interaction η in these materials and found that, although the DOS at the FL is much larger than that in PdH, the quantity η on the hydrogen sites is much smaller and therefore these compounds are not superconductors.