Challenges from experiment: electronic structure of NiO
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We report on a detailed experimental and theoretical study of the electronic structure of NiO. The charge-transfer nature of the band gap as well as the intricate interplay between local electronic correlations and band formation makes NiO to be a challenging case for a quantitative ab-initio modeling of its electronic structure. To reproduce the compensated-spin character of the first ionization state and the state created by hole doping requires a reliable determination of the charge transfer energy Δ relative to the Hubbard U. Furthermore, the presence of non-local screening processes makes it necessary to go beyond single-site many body approaches to explain the valence band spectrum.
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