In this work, we present a systematic study of the occupied and unoccupied electronic states of LaCoO3 compound using DFT, DFT+ U and DFT+embedded DMFT methods. The value of Uused here is evaluated...doi:10.1140/epjb/e2018-90116-7Dutta Paromita...
DMFT has been one of the most successful methods treating many-body fluctuations, by including strong but local correlations beyond the static DFT exchange–correlation functional [4], [5]. The heart of DMFT is to solve a single-site Anderson impurity problem embedded in an electronic bath dete...
Studying the occupied and unoccupied electronic structure of LaCoO$_{3}$ by using DFT+embedded DMFT method with the calculated value of $extit{U}$doi:10.1140/epjb/e2018-90116-7Paromita DuttaSohan LalSudhir K. Pandey
We present a theoretical investigation of the electronic structure of rutile (metallic) and M-1 and M-2 monoclinic (insulating) phases of VO2 employing a fully self-consistent combination of density functional theory and embedded dynamical mean field theory calculations. We describe the electronic ...