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

J. Kuneš, V. I. Anisimov, A. V. Lukoyanov, D. Vollhardt

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91 Citations (Scopus)


Using a combination of ab initio band-structure 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.

Original languageEnglish
Article number165115
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number16
Publication statusPublished - 24 Apr 2007
Externally publishedYes


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