We calculate ab initio the quasiparticle energies of MnO with a self-energy model derived from the GW approximation. We obtain good values of the energy gap (4.2 eV), magnetic moment (4.5 μB), and on-site interaction U ( ~8eV) and reproduce both energy and intensity of all one-particle features of the photoemission spectra. The highest occupied states are O $2p$--Mn 3d(eg) antibonding combinations. The lowest empty state is delocalized with strong ( ~30%) Mn $4s$ character.
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Massidda et al. (1995) studied this question.
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