Effects of Manganese Addition on the Electronic Structure of BaTiO$_3$

TL;DR

This study investigates how manganese doping affects the electronic and ferroelectric properties of BaTiO₃ using advanced computational methods, revealing the role of Mn defects and vacancies in modifying material behavior.

Contribution

It provides new insights into the electronic structure and defect chemistry of Mn-doped BaTiO₃ through detailed DFT and DFT+U calculations.

Findings

Mn defects influence electronic properties significantly

Oxygen vacancies alter Mn oxidation states

Doping modifies ferroelectric behavior

Abstract

Mn is used as a dopant to improve the electromechanical properties of perovskite oxides. We elucidate the role of Mn defects and associated vacancies on the electronic, atomic and ferroelectric properties of BaTiO$_3$. Using density functional theory (DFT) and DFT+U we investigate the equilibrium geometry and electronic properties of 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.