Results of self-consistent band-structure calculations for ScN, ScO, TiC, TiN, TiO, VC, VN and VO

Abstract

By using the augmented-plane-wave method in connection with the X alpha method for exchange, the self-consistent band structures for eight compounds have been calculated. By means of the wavefunctions, a charge analysis is presented. The Slater-Koster LCAO interpolation scheme is applied to yield accurate densities of states and partial densities of states.