NiO: Correlated band structure of a charge-transfer insulator

J. Kuneš, V. I. Anisimov, S. L. Skornyakov, A. V. Lukoyanov, D. Vollhardt

Research output: Contribution to journalArticlepeer-review

121 Citations (Scopus)


The band structure of the prototypical charge-transfer insulator NiO is computed by using a combination of an abinitio band structure 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 brings an important progress in a long-standing problem of 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.

Original languageEnglish
Article number156404
JournalPhysical Review Letters
Issue number15
Publication statusPublished - 9 Oct 2007
Externally publishedYes


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