Various scenarios of metal-insulator transition in strongly correlated materials

0366054 - FZÚ 2012 RIV US eng J - Journal Article
Kuneš, Jan - Anisimov, V.I.
Various scenarios of metal-insulator transition in strongly correlated materials.
Annalen der Physik. Roč. 523, 8-9 (2011), 682-688. ISSN 0003-3804. E-ISSN 1521-3889
R&D Projects: GA ČR GAP204/10/0284
Institutional research plan: CEZ:AV0Z10100521
Keywords : electronic correlations * metal-insulator transition * dynamical mean-field theory
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 0.841, year: 2011

We review our investigations of electronic properties of strongly correlated materials using the combination of first principles electronic band structures and the dynamical mean-field theory, so called LDA+DMFT method. Our investigations focus on two phenomena, the spin state transitions and their relationship to the metal-insulator transition, and the effect of hybridization between correlated and ligand orbitals in charge-transfer type materials. The pressure driven spin transitions are studied for a group of materials containing MnO, FeO and Fe2O3. To investigate the hybridization effects we focus on NiO and NiS(Se)2. We identify various mechanisms of the metal-insulator transition, which can take place in multi-band systems, in addition to the band-width control known from the single band Hubbard model.
Permanent Link: http://hdl.handle.net/11104/0201148