This article is dedicated to Dieter Vollhardt on the occasion of his 60th birthday.
Various scenarios of metal-insulator transition in strongly correlated materials†
Version of Record online: 13 SEP 2011
Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Annalen der Physik
Special Issue: Special Topic Issue “Electronic Correlations in Models and Materials”
Volume 523, Issue 8-9, pages 682–688, August 2011
How to Cite
Kuneš, J. and Anisimov, V.I. (2011), Various scenarios of metal-insulator transition in strongly correlated materials. Ann. Phys., 523: 682–688. doi: 10.1002/andp.201100027
- Issue online: 13 SEP 2011
- Version of Record online: 13 SEP 2011
- Manuscript Accepted: 7 APR 2011
- Manuscript Received: 13 FEB 2011
- Grant Agency of the Czech Republic. Grant Number: P204/10/0284
- Deutsche Forschungsgemeinschaft. Grant Number: FOR 1346
- Russian Foundation for Basic Research. Grant Number: 10-02-00046a
- President of the Russian Federation for the support of scientific schools. Grant Number: NSH 4711.2010.2
- Russian Academy of Science Presidium. Grant Number: “Quantum microphysics of condensed matter” N7
- Russian Federal Agency for Science and Innovations. Grant Number: Program “Scientific and Scientific-Pedagogical Trained of the Innovating Russia” for 2009–2010 years, grant No. 02.740.11.0217
- “Development of Scientific Potential of Universities” No. 2.1.1/779
- Metal-insulator transition;
- dynamical mean-field theory;
- high-spin–low-spin transition.
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.