Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO

Quasiparticle QP band structures for antiferromagnetic MnO, FeO, CoO, and NiO are calculated within the GW approximation using wave functions and energy eigenvalues obtained from a generalized Kohn-Sham scheme with the nonlocal exchange-correlation functional HSE03 which accounts for screened exchange. This improved starting point for the exchange-correlation self-energy leads to an efficient solution of the QP equation and remedies the failure of the GW approach on top of semi local Kohn-Sham schemes for these materials. The resulting band gaps and densities of states DOS show good agreement with measurements for all four oxides. The fit of the results from GGA+U calculations with an additional scissors shift to these benchmark QP DOS allows to reproduce the QP DOS widely.

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