An electronic energy band calculation of cubic boron nitride via the augmented-plane-wave method

Abstract

The non-relativistic augmented-plane-wave method of J.C. Slater for calculating electronic energy bands in solids is extended from the case of an element in a close-packed structure with one atom per unit cell to that of a compound in the zinc blende structure with two atoms per unit cell. Computer programs have been written in Fortran (IV) to calculate the energy eigenvalues for any point in the first Brillouin zone when the irreducible matrix representations are given. The augmented-plane-wave method has been used to calculate the five lowest energy bands for boron nitride in the zinc blende structure at 20 symmetry points in the first Brillouin zone. By symmetry, these points give a mesh of 256 points in the first Brillouin zone.