Portal de Periódicos da CAPES

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

2012; American Institute of Physics; Volume: 101; Issue: 15 Linguagem: Inglês

10.1063/1.4759107

1520-8842

Qimin Yan, Patrick Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, Matthias Scheffler, Chris G. Van de Walle,

Physics of Superconductivity and Magnetism

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-exchange-based quasiparticle energy calculations in the G0W0 approach. We demonstrate that the band and 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.