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We have revisited the valence band electronic structure of NiO by means ofhard x-ray photoemission spectroscopy (HAXPES) together with theoreticalcalculations using both the GW method and the local density approximation +dynamical mean-field theory (LDA+DMFT) approaches. The effective impurityproblem in DMFT is solved through the exact diagonalization (ED) method. Weshow that the LDA+DMFT method alone cannot explain all the observed structuresin the HAXPES spectra. GW corrections are required for the O bands and Ni-s andp derived states to properly position their binding energies. Our resultsestablish that a combination of the GW and DMFT methods is necessary forcorrectly describing the electronic structure of NiO in a proper ab-initioframework. We also demonstrate that the inclusion of photoionization crosssection is crucial to interpret the HAXPES spectra of NiO.We argue that ourconclusions are general and that the here suggested approach is appropriate forany complex transition metal oxide.

High photon energy spectroscopy of NiO: experiment and theory