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- W2806966474 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." @default.
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- W2806966474 date "2006-12-05" @default.
- W2806966474 modified "2023-09-27" @default.
- W2806966474 title "Hole doping and local correlation in NiO" @default.
- W2806966474 hasPublicationYear "2006" @default.
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