ELECTRONIC-STRUCTURE OF CUBIC BORON-NITRIDE WITHIN THE LOCAL-DENSITY APPROXIMATION

The electronic structure of cubic boron nitride is revisited using ASW self-consistent calculations. Our results are confronted with calculated data from the literature. The equilibrium lattice constant, the bulk modulus, the valence band width and to a lesser extent the band gaps are found to be within reasonable agreement with experiment. Empty spheres (pseudo-atoms with Z = 0) introduced at the interstitial sites create states at the bottom of the conduction band. They should play a role in modifying the band structure when interstitial atoms are introduced.