DFT+DMFT study of oxygen vacancies on LaTiO₃

Oxygen vacancies are a very common defect in perovskite oxides, where they play a key role in a variety of emergent phenomena, such as superconductivity or the two-dimensional electron gas. Since the treatment of electronic correlations is crucial for a correct description of these systems, one needs to make use of beyond-DFT (Density Functional Theory) techniques. In this work, we use DFT+DMFT (Dynamical Mean-Field Theory) to investigate the effect of oxygen vacancies on LaTiO₃, a prototypical Mott insulator close to the metal-insulator transition. In particular, we focus on the correlation effects on the electronic states created by the oxygen defect, and the interplay between the release of carriers and the Mott insulating state.