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 Ga_xIn_1−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 Ga_xIn_1−xN in the composition range 0–1 (0<x<1). The compositional dependence of the elastic constants, Born effective charge, high-frequency dielectric constant and vibration modes was investigated.

Print publication: Issue 48 (5 December 2007)
Received 15 July 2007, in final form 21 October 2007
Published 9 November 2007