Work

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

Year: 2007

Type: article

Abstract: 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 $\mathrm{Ni}\phantom{\rule{0.2em}{0ex}}d$ 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.

Source: Physical Review B

DOI: 10.1103/physrevb.75.165115

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

Institutions: University of Augsburg, Czech Academy of Sciences, FZU - Institute of Physics of the Czech Academy of Sciences, Russian Academy of Sciences, M.N. Mikheev Institute of Metal Physics

Language: English

Topic: Physics of Superconductivity and Magnetism

Subfield: Condensed Matter Physics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: National Science Foundation, Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, Austrian Science Fund, Natural Sciences and Engineering Research Council of Canada

Award: Episodic accretion in star formation