# Berlin 2015 – wissenschaftliches Programm

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# TT: Fachverband Tiefe Temperaturen

## TT 71: Correlated Electrons: Poster Session

### TT 71.70: Poster

### Mittwoch, 18. März 2015, 15:00–18:00, Poster B

**Metal-Insulator Transition and Lattice Instability of Paramagnetic V**_{2}**O**_{3} — •I. Leonov^{1}, V. I. Anisimov^{2,3}, and D. Vollhardt^{1} — ^{1}Theoretical Physics III, Center for Electronic Correlations and Magnetism, University of Augsburg, Germany — ^{2}Institute of Metal Physics, Yekaterinburg, Russia — ^{3}Ural Federal University, Yekaterinburg, Russia

We determine the electronic structure and phase stability of paramagnetic V_{2}O_{3} at the Mott-Hubbard metal-insulator phase transition, by employing a combination of *ab initio* methods for calculating band structures with dynamical mean-field theory [1]. To explore structural transformations as a function of pressure, we use the experimentally determined atomic positions for the metallic and insulating phases, respectively, and calculate the total energy as a function of volume. We find that the structural stability depends very sensitively on changes of the lattice volume. The structural transformation associated with the metal-insulator transition is found to occur upon a slight expansion of the lattice volume by ∼ 1.5 %, in agreement with experiment. Our results show that the structural change precedes the metal-insulator transition, implying a complex interplay between electronic and lattice degrees of freedom at the transition. Electronic correlations and full charge self-consistency are found to be crucial for a correct description of the properties of V_{2}O_{3}.

[1] I. Leonov, V. I. Anisimov, and D. Vollhardt, arXiv:1410.5399 (2014).