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We report quasiparticle-energy calculations of the electronic bandstructureas measured by valence-band photoemission for selected II-VI compounds andgroup-III-nitrides. By applying GW as perturbation to the ground state of thefictitious, non-interacting Kohn-Sham electrons of density-functional theory(DFT) we systematically study the electronic structure of zinc-blende GaN, ZnO,ZnS and CdS. Special emphasis is put on analysing the role played by the cationsemicore d-electrons that are explicitly included as valence electrons in ourpseudopotential approach. Unlike in the majority of previous GW studies, whichare almost exlusively based on ground state calculations in the local-densityapproximation (LDA), we combine GW with exact-exchange DFT calculations in theoptimised-effective potential approach (OEPx). This is a much more elaborateand computationally expensive approach. However, we show that applying the OEPxapproach leads to an improved description of the d-electron hybridisationcompared to the LDA. Moreover we find that it is essential to use OEPxpseudopotentials in order to treat core-valence exchange consistently. Our OEPxbased quasiparticle valence bandstructures are in good agreement with availablephotoemission data in contrast to the ones based on the LDA. We thereforeconclude that for these materials OEPx constitutes the better starting pointfor subsequent GW calculations.

CombiningGWcalculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors