Challenges from experiment: electronic structure of NiO
1 Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Str. 40, 01187 Dresden, Germany
2 Institute of Physics II, University of Cologne, Zülpicher Str. 77, 50937 Cologne, Germany
3 Laboratory for Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University, Shanghai 200433, P.R. China
4 National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu Science-Park, Hsinchu 30076, Taiwan
5 Institute for theoretical physics, Heidelberg University, Philosophenweg 19, 69120 Heidelberg, Germany
6 Department of Quantum Matter, ADSM, Hiroshima University, Higashi-Hiroshima 739-8530, Japan
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Received: 20 February 2017
Revised: 24 March 2017
Published online: 10 July 2017
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.
© The Author(s) 2017
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