The electronic structure of HfN, TaN and UN

Quasi-self-consistent relativistic energy band structures have been calculated for HfN, TaN and UN. The chemical bonding in these compounds is discussed in terms of charge transfers and kappa-like charges within the scattering regions for individual one-electron states and in terms of difference charge densities between the final iterated charge densities and initial, superposed atomic charge densities. Difference charge densities are also used to illustrate common features in the electronic structures of the monocarbides and mononitrides of Hf, Ta and U. Finally , in relation to x-ray photoelectron spectra, the position of the f bands in the Hf and Ta compounds is discussed in terms of band-structure results and atomic-like relaxation effects. (author)