Effects of manganese addition on the electronic structure of BaTiO3

Mn is used as a dopant to improve the electromechanical properties of perovskite oxides. We investigate the effects of Mn defects and associated vacancies on the electronic and atomic properties of BaTiO3. Using density functional theory (DFT) and DFT + U we investigate the equilibrium geometry and electronic properties of the Mn ion on A or B sites and with compensating oxygen vacancies. We study the change in the oxidation state of Mn in response to local environment changes, such as the presence of oxygen vacancies.