NiO: correlated band structure of a charge-transfer insulator.
The band structure of the prototypical charge-transfer insulator NiO is computed by using a combination of an ab initio 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.
Kunes
J
J
Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, Augsburg 86135, Germany. jan.kunes@physik.uni-augsburg.de
Anisimov
V I
VI
Skornyakov
S L
SL
Lukoyanov
A V
AV
Vollhardt
D
D