Prediction of optical properties of F centers in oxides from quasiparticle excitations

Abstract

Electrons trapped at the cavity of oxygen vacancies on MgO, CaO, and ZnO have important physical and chemical properties. In particular they exhibit well-defined spectroscopic features. Here, these are investigated by means of the self-consistent many-body perturbation theory-based GW method, using periodic models and reasonably large supercells. The excitations predicted from the quasiparticle band structure calculations are in good agreement with experiment and with calculations from embedded cluster models, thus opening the way to interpret spectroscopic features of point defects in oxides and materials that cannot be represented by embedded clusters.