Electronic structure calculations on nitride semiconductors

Abstract

A series of calculations have been performed on group-III nitrides (GaN, AlN and InN) in both zinc-blende and wurtzite structures. Three different levels of computation have been performed in an integrated programme of study: first-principles total energy calculations, semi-empirical pseudopotential calculations and calculations. Bandstructures are obtained from each method in a consistent manner, and used to provide effective masses and parameters for planned work on the electronic structure of alloys and quantum well heterostructures.