Ab initiolattice dynamics of zinc-blende Ga_xIn_1−xN alloys

Abstract

Using ab initio calculations in the framework of plane-wave pseudopotential implementation of the density-functional theory within the local density approximation under the virtual crystal approximation, we present a theoretical study of the elastic and dielectric properties and zone-center optical phonons in zinc-blende GaxIn1−xN alloys over the whole composition range from pure InN to pure GaN. The computed values are generally in reasonably good agreement with the existing experimental data for both parent compounds InN and GaN and provide predictions for GaxIn1−xN in the composition range 0–1 (0