We use Hedin's GW framework to compute quasiparticle bands for group-II monoxides in wurtzite (wz) structure. Modern hybrid density functional theory is applied to compute the starting electronic structure for the solution of the quasiparticle equation. We derive band parameters and effective masses for the three uppermost valence bands as well as the lowest conduction band including spin-orbit coupling. Optical transition matrix elements and exciton binding energies are also calculated. In addition to the prediction of parameters for wz-MgO and wz-CdO we discuss the chemical trend.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics