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Oxygen vacancies in strontium titanate: a DFT+DMFT study
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... -
Mechanism and control parameters of the coupled structural and metal-insulato...
Rare-earth nickelates exhibit a remarkable metal-insulator transition accompanied by a symmetry-lowering structural distortion. Using model considerations and first-principles... -
Effect of charge self-consistency in DFT+DMFT calculations for complex transi...
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... -
DFT+DMFT study of oxygen vacancies in a Mott insulator
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),...