Predictive powers of the DFT+DMFT method for electronic and structural properties

Correlated materials are known to give rise to interesting physical properties such as superconductivity, colossal magnetoresistance, metal to insulator transitions, orbital and charge ordering, etc. In this talk I will present theoretical results for d- and f-systems, obtained with a method based on a combination of density functional theory (DFT) and dynamical mean field theory (DMFT). Due to recent development of forces for structural relaxations in DFT+DMFT method, we are now able to gain further insight into the couplings between electronic and structural degrees of freedom in the vicinity of a Mott transition, thus giving us predictive power for the electronic and structural properties of the correlated materials. Applying this method to AMnO3 (A=Bi,La) oxides, we find unusual electronic states with orbital selectivity, such as Site- and Orbital-Selective Mott state or Orbital-Selective Mott state. I will describe the electronic properties of such states and I will argue that: (1) these switchable novel states are a consequence of a highly sensitive interplay of the lattice with the electronic degrees of freedom of the correlated d-electrons and sp-electrons of the A ions; (2) based on the new understating of these electronic states we can explain the resonant x-ray scattering measurements, which till now could not be explained by other theoretical models. In addition, by comparing the DFT+DMFT structural relaxations at finite temperatures with the experimental crystal structures, we show that DFT+DMFT can capture the fine structural distortions induced by these unusual electronic states much better than DFT, thus confirming the predictive power of the DFT+DMFT method. I will end my talk discussing theoretical correlated electronic structure of filled skutterudites RPt4Ge12 (R=Ce,Pr) and comparison with experimental photoemission spectroscopy data.