Ab Initio Study on Oxygen Vacancies and its Effect on magnetism on MnTiO3

MnTiO3 is an antiferromagnetic (AFM) insulator with a centrosymmetric ilmenite structure that crystallizes in the R-3 space group. It has potential applications in photocatalysis and solar energy devices. Therefore, it is of fundamental importance to understand how oxygen vacancies influence the electronic properties of this material. In this study, we investigate the electronic and magnetic properties of bulk MnTiO₃ using density functional theory (DFT). We focus on the role of oxygen vacancies, systematically introducing them in various charge states to understand their impact on the AFM order. Our simulations reveal that oxygen vacancies modify the electronic structure and magnetic interactions, leading to changes in carrier concentration and magnetism. By analyzing defect formation energies and charge transition levels, we provide insight into the stability and electronic activity of these vacancies, highlighting their potential role in tuning MnTiO₃ for functional applications.