Quasiparticle band structures of wurtzite and rock-salt ZnO

Abstract

Band structures of both wurtzite and rock-salt ZnO were investigated using the ab initio pseudopotential method with both local density approximation (LDA) and GW approximation. The error in approximating 3d electrons as core electrons was investigated for both LDA and quasiparticle calculations. The differences between the band structures obtained by the GW approximation and LDA were explained. The quasiparticle band structures were compared with experimental results. The spin–orbit splitting was calculated for both wurtzite and rock-salt ZnO with the LDA. The density of states was investigated with the GW approximation.