Band-structure calculations of BN by the self-consistent variational cellular method

Abstract

The electronic band-structure calculations of zinc-blende–structure BN is carried out with use of a self-consistent version of the local-density variational cellular method. The crystal potential and charge density are approximated within atomic and interstitial space-filling cells by their spherical average. We find that the values obtained for the valence-band widths and minimum band gaps of BN are in good agreement with the results of recent ab initio calculations.