2007/05/11 by J. Kunes, J. Kuneš, В. И. Анисимов +4 · 4 citations
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Physics of Superconductivity and Magnetism #Transition Metal Oxide Nanomaterials #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevlett.99.156404
published as Phys. Rev. Lett. 99, 156404 (2007) · 4 pages, 3 figure
arxiv created 2007/05/11 · openalex publication_date 2007/10/09 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.