NiO: Correlated Bandstructure of a Charge-Transfer Insulator

Details NiO: Correlated Bandstructure of a Charge-Transfer Insulator NiO: Correlated Bandstructure of a Charge-Transfer Insulator

2007-05-11

arxiv.org/abs/0705.1692v1

Phys. Rev. Lett. 99, 156404 (2007)

Physics

Condensed Matter

Strongly Correlated Electrons

4 pages, 3 figure

Scientific paper

10.1103/PhysRevLett.99.156404

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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