Strain effects and band parameters in MgO, ZnO, and CdO

Qimin Yan, Patrick Rinke, Momme Winkelnkemper, Abdallah Qteish, Dieter Bimberg, Matthias Scheffler, Chris G. Van de Walle
2012 Applied Physics Letters  
We have derived consistent sets of band parameters (bandgaps, crystal-field splittings, effective masses, Luttinger, and EP parameters) and strain deformation potentials for MgO, ZnO, and CdO in the wurtzite phase. To overcome the limitations of density-functional theory in the local-density and generalized gradient approximations we employ a hybrid functional as well as exact-exchangebased quasiparticle energy calculations in the G0W0 approach. We demonstrate that the band and strain
more » ... nd strain parameters derived in this fashion are in very good agreement with the available experimental data and provide predictions for all parameters that have not been determined experimentally so far.
doi:10.1063/1.4759107 fatcat:hii4ruykanha3kax73fyqu5v3e