Challenges from experiment: electronic structure of NiO
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 modeli...
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| Hauptverfasser: | , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
10 July 2017
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| In: |
European physical journal special topics
Year: 2017, Jahrgang: 226, Heft: 11, Pages: 2445-2456 |
| ISSN: | 1951-6355 |
| DOI: | 10.1140/epjst/e2017-70061-7 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1140/epjst/e2017-70061-7
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| Verfasserangaben: | C.-Y. Kuo, T. Haupricht, J. Weinen, Hua Wu, K.-D. Tsuei, M.W. Haverkort, A. Tanaka, and L.H. Tjeng |
| Zusammenfassung: | 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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| Beschreibung: | Gesehen am 03.11.2017 |
| Beschreibung: | Online Resource |
| ISSN: | 1951-6355 |
| DOI: | 10.1140/epjst/e2017-70061-7 |