Stacking-fault energies in semiconductors from first-principles calculations

Abstract

A procedure to calculate stacking-fault energies in semiconductors from first principles without the need to perform large supercell calculations is proposed. This procedure is applied to calculate the energies of extrinsic and intrinsic stacking faults in germanium and silicon carbide using recently published total-energy calculations as input. The sign of the extrinsic-stacking-fault energy is proposed as an indicator for the occurrence of polytypism, in accordance with a recently proposed explanation of polytypism based on an ANNNI model.