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The European Physical Journal Special Topics

, Volume 226, Issue 11, pp 2445–2456 | Cite as

Challenges from experiment: electronic structure of NiO

  • C. -Y. Kuo
  • T. Haupricht
  • J. Weinen
  • Hua Wu
  • K. -D. Tsuei
  • M. W. Haverkort
  • A. Tanaka
  • L. H. Tjeng
Open Access
Regular Article
Part of the following topical collections:
  1. Dynamical Mean-Field Approach with Predictive Power for Strongly Correlated Materials

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 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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Copyright information

© The Author(s) 2017

Open Access This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Authors and Affiliations

  1. 1.Max Planck Institute for Chemical Physics of SolidsDresdenGermany
  2. 2.Institute of Physics II, University of CologneCologneGermany
  3. 3.Laboratory for Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics, and Department of Physics, Fudan UniversityShanghaiP.R. China
  4. 4.National Synchrotron Radiation Research CenterHsinchuTaiwan
  5. 5.Institute for theoretical physics, Heidelberg UniversityHeidelbergGermany
  6. 6.Department of Quantum MatterADSM, Hiroshima UniversityHigashi-HiroshimaJapan

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