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Local correlations and hole doping in NiO: a dynamical mean field study

J. Kunes·V. I. Anisimov·A. V. Lukoyanov·D. Vollhardt
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Abstract

Using a combination of {\it ab initio} bandstructure methods and dynamical mean-field theory we study the single-particle spectrum of the prototypical charge-transfer insulator NiO. Good agreement with photoemission and inverse-photoemission spectra is obtained for both stoichiometric and hole-doped systems. In spite of a large Ni-$d$ spectral weight at the top of the valence band the doped holes are found to occupy mainly the ligand $p$ orbitals. Moreover, high hole doping leads to a significant reconstruction of the single-particle spectrum accompanied by a filling of the correlation gap.

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J. Kunes, V. I. Anisimov, A. V. Lukoyanov, D. Vollhardt. 2007-04-25. Local correlations and hole doping in NiO: a dynamical mean field study. https://doi.org/10.1103/physrevb.75.165115

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