Various scenarios of metal-insulator transition in strongly correlated materials

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...

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Bibliographic Details
Published in:Annalen der Physik 2011-08, Vol.523 (8-9), p.682-688
Main Authors: Kuneš, J., Anisimov, V.I.
Format: Article
Language:English
Subjects:
Band structure of solids
Correlation
dynamical mean-field theory
Dynamical systems
Electronic properties
Electronics
high-spin-low-spin transition
Ligands
Metal-insulator transition
Orbitals
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Summary: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. The authors review their 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. Their 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.
ISSN:0003-3804
1521-3889
DOI:10.1002/andp.201100027