Quasiparticle Energy Calculations on II(Zn)-VI(O, S, Se) and III(Al,Ga)-V(N) Semiconductors in the Wurtzite Structure

Quasiparticle energies of AlN, GaN, ZnO, ZnS and ZnSe in the wurtzite structure have been calculated by the GW approximation with a full random phase approximation dielectric matrix instead of using plasmon pole approximation. The linear muffin tin orbital basis was used for this work and the d orbitals of the Zn and Ga atoms were treated as valence state explicitly in every case. The calculated quasiparticle band gaps and the semicore levels by the GW method are in good agreements with the experimental values. The electronic energy levels of these five systems calculated using the local density, GW and Hartree-Fock approximations were compared systematically.