Abstract
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 ${\mathrm{BaTiO}}_{3}$. Using density functional theory (DFT) and $\mathrm{DFT}+U$ 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.
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