Various scenarios of metal-insulator transition in strongly correlated materials

J. Kuneš, V. I. Anisimov

Research output: Contribution to journalReview articlepeer-review

5 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)682-688
Number of pages7
JournalAnnalen der Physik (Leipzig)
Volume523
Issue number8-9
DOIs
Publication statusPublished - Aug 2011
Externally publishedYes

Keywords

  • dynamical mean-field theory
  • high-spin-low-spin transition.
  • Metal-insulator transition

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