An oxygen pseudopotential: Application to the electronic structure of ZnO

Abstract

An oxygen nonlocal ionic pseudopotential, which should be widely applicable to oxide compounds, is presented. The potential is used to investigate the electronic structure of ZnO. Within a self-consistent field approach, the band structure, electronic density of states, reflectivity spectrum, and valence pseudocharge density are calculated for ZnO. Good agreement is obtained between the theoretical results and experimental data for the optical spectrum and valence band density of states.