5 datasets found

We present a combined density-functional theory and single-site dynamical mean-field theory (DMFT) study of vanadium dioxide (VO₂) using an unconventional set of bond-centered...

We address the long-standing question of the nature of oxygen vacancies in strontium titanate, using a combination of density functional theory and dynamical mean-field theory...

Rare-earth nickelates exhibit a remarkable metal-insulator transition accompanied by a symmetry-lowering structural distortion. Using model considerations and first-principles...

We investigate the effect of charge self-consistency (CSC) in density-functional theory plus dynamical mean-field theory calculations compared to simpler “one-shot” calculations...

Oxygen vacancies are a common source of excess electrons in complex oxides. In Mott insulators, these additional electrons can induce a metal-insulator transition (MIT),...