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  Challenges from experiment: electronic structure of NiO

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.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-AF16-3 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-9CA2-8
Genre: Journal Article

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 Creators:
Kuo, C.-Y.1, Author              
Haupricht, T.2, Author
Weinen, J.1, Author              
Wu, Hua1, Author              
Tsuei, K.-D.2, Author
Haverkort, M. W.3, Author              
Tanaka, A.2, Author
Tjeng, L. H.4, Author              
Affiliations:
1Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863445              
2External Organizations, ou_persistent22              
3Maurits Haverkort, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863455              
4Liu Hao Tjeng, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863452              

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 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.

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Language(s): eng - English
 Dates: 2017-07-102017-07-10
 Publication Status: Published in print
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 Table of Contents: -
 Rev. Method: -
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Title: European Physical Journal - Special Topics
  Abbreviation : Eur. Phys. J. Spec. Top.
Source Genre: Journal
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Publ. Info: Berlin, Heidelberg : Springer
Pages: - Volume / Issue: 226 (11) Sequence Number: - Start / End Page: 2445 - 2456 Identifier: ISSN: 1951-6355
CoNE: /journals/resource/1000000000277330