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arXiv · 0705.1692

NiO: Correlated Bandstructure of a Charge-Transfer Insulator

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

The bandstructure of the prototypical charge-transfer insulator NiO is computed by using a combination of an {\it ab initio} bandstructure method and the dynamical mean-field theory with a quantum Monte-Carlo impurity solver. Employing a Hamiltonian which includes both Ni-d and O-p orbitals we find excellent agreement with the energy bands determined from angle-resolved photoemission spectroscopy. This solves a long-standing problem in solid state theory. Most notably we obtain the low-energy Zhang-Rice bands with strongly k-dependent orbital character discussed previously in the context of low-energy model theories.

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J. Kunes, V. I. Anisimov, S. L. Skornyakov, A. V. Lukoyanov, D. Vollhardt. 2007-05-11. NiO: Correlated Bandstructure of a Charge-Transfer Insulator. https://doi.org/10.1103/physrevlett.99.156404

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