Ground-state properties of polytypes of silicon carbide

Abstract

The ground-state properties of cubic silicon carbide are calculated as a stepping stone towards a description of the polytypes of silicon carbide. The pseudopotential-density-functional method is used to calculate the self-consistent valence charge density as well as the equilibrium lattice constant and bulk modulus. Comparison with experimental data and earlier less rigorous calculations shows good agreement. A strategy is indicated to obtain a description of all polytypes.