NiO: Correlated Band Structure of a Charge-Transfer Insulator

The band structure of the prototypical charge-transfer insulator NiO is computed by using a combi-nation 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. DOI: 10.1103/PhysRevLett.99.156404 PACS numbers: 71.27.+a, 71.10.w, 79.60.i The quantitative explanation of the electronic structure of transition-metal oxides (TMOs) and other materials with correlated electrons has been a long-standing challenge in condensed matter physics. While the basic concept ex-plaining why materials such as NiO are insulators was formulated by Mott a long time ago [1], the development of an appropriate, material-specific computational schem