Effects of Manganese Addition on the Electronic Structure of BaTiO₃

2014/12/23 by J. F. Nossa, Nossa, J. F., Ivan I. Naumov +3
Materials Science · Chemistry · #Ferroelectric and Piezoelectric Materials #Advanced Physical and Chemical Molecular Interactions

paper · pdf · doi:10.48550/arxiv.1412.7458

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 BaTiO₃. 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.

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