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.
@article{arxiv.0705.1692,
title = {NiO: Correlated Bandstructure of a Charge-Transfer Insulator},
author = {J. Kunes and V. I. Anisimov and S. L. Skornyakov and A. V. Lukoyanov and D. Vollhardt},
journal= {arXiv preprint arXiv:0705.1692},
year = {2009}
}