The choice of 'muffin-tine' sphere radii in APW band-structure calculations of VC

Abstract

A new self-consistent band-structure calculation for stoichiometric vanadium carbide is performed by means of the augmented plane wave method using a ratio of atomic sphere radii R C /R V =0.645. The results are compared with a similar calculation based on the ratio 0.899. It is demonstrated how the choice of sphere radii affects the potentials, the band structure and the charge distribution. A recommendation for determining the atomic sphere radii is given.