3 papers
cond-mat.str-el2025
Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
Alberto Carta, Anwesha Panda, Claude Ederer
Calculations combining density functional theory (DFT) and dynamical mean-field theory (DMFT) for transition metal (TM) oxides and similar compounds usually focus on improving the…
cond-mat.str-el2024
Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
Alberto Carta, Iurii Timrov, Peter Mlkvik +2
Several methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+…
cond-mat.str-el2022
Evidence for Jahn-Teller-driven metal-insulator transition in strained SrCrO3 from first principles calculations
Alberto Carta, Claude Ederer
Using density-functional theory (DFT) and its extension to DFT+, we propose a possible scenario for a strain-induced metal-insulator transition which has been reported recently…