The computational study of electronic correlations and magnetism and, in particular, the realistic modeling of strongly correlated electron materials, is a challenging theoretical problem. In this talk, I will report results of the application of the DFT+DMFT computational scheme to explore the electronic and structural properties of correlated materials [1]. In particular, we study (i) the electronic state and structural stability of V2O3 at the Mott-Hubbard metal-insulator transition, (ii) the pressure-induced magnetic collapse and Mott metal-insulator transition in transition metal monoxides, and (iii) the electronic structure and phase stability of FeSe. Our results for the electronic state, the equilibrium crystal structure, and the structural phase stability for the above mentioned materials are in quantitative agreement with experimental data. We find that electronic correlations are crucial to explain the lattice stability of correlated materials.
[1] I. Leonov et al, PRL 106, 106405 (2011); I. Leonov et al, PRL 112, 146401 (2014);
I. Leonov et al, PRL 115, 106402 (2015); I. Leonov et al, PRB 91, 195115 (2015).
Theoretical Physics III, Center for Electronic Correlations and Magnetism, University of Augsburg, Germany