Electronic structure calculations on nitride semiconductors

摘要

A series of calculations have been performed on group-III nitrides(GaN, AlN and InN) in both zinc-blende and wurtzite structures. Threedifferent levels of computation have been Performed in an integratedprogramme of study: first-principles total energy calculations,semi-empirical pseudopotential calculations and k. p calculations.Bandstructures are obtained from each method in a consistent manner,and used to provide effective masses and k. p parameters for plannedwork on the electronic structure of alloys and quantum wellheterostructures.