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Challenges from experiment: electronic structure of NiO

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Kuo,  C.-Y.
Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Weinen,  J.
Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Wu,  Hua
Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Haverkort,  M. W.
Maurits Haverkort, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Tjeng,  L. H.
Liu Hao Tjeng, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Kuo, C.-Y., Haupricht, T., Weinen, J., Wu, H., Tsuei, K.-D., Haverkort, M. W., et al. (2017). Challenges from experiment: electronic structure of NiO. European Physical Journal - Special Topics, 226(11), 2445-2456. doi:10.1140/epjst/e2017-70061-7.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002D-AF16-3
Abstract
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 Delta 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.