NiO: correlated band structure of a charge-transfer insulator
| Autor: | Alexey V. Lukoyanov, Sergey L. Skornyakov, V. I. Anisimov, Dieter Vollhardt, Jan Kuneš |
|---|---|
| Rok vydání: | 2007 |
| Předmět: |
Band gap
Photoemission spectroscopy Ab initio General Physics and Astronomy FOS: Physical sciences ZHANG-RICE BANDS symbols.namesake Condensed Matter - Strongly Correlated Electrons Atomic orbital MEAN FIELD THEORY CHARGE TRANSFER DEVICES ddc:530 MATHEMATICAL MODELS Electronic band structure Physics Condensed Matter - Materials Science Condensed matter physics Strongly Correlated Electrons (cond-mat.str-el) NICKEL OXIDE Mott insulator Materials Science (cond-mat.mtrl-sci) PHOTOELECTRON SPECTROSCOPY CHARGE TRANSFER INSULATORS MONTE CARLO METHODS CORRELATED BAND STRUCTURES SOLID STATE THEORY HAMILTONIANS BAND STRUCTURE symbols Strongly correlated material Condensed Matter::Strongly Correlated Electrons Hamiltonian (quantum mechanics) |
| Zdroj: | Phys Rev Lett Physical Review Letters |
| ISSN: | 0031-9007 |
| Popis: | 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. Comment: 4 pages, 3 figure |
| Databáze: | OpenAIRE |
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