NiO: Correlated Band Structure of a Charge-Transfer Insulator

Abstract

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. © 2007 The American Physical Society.