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arXiv · 1412.7458

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

J. F. Nossa·Ivan I. Naumov·R. E. Cohen
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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.

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J. F. Nossa, Ivan I. Naumov, R. E. Cohen. 2014-12-23. Effects of Manganese Addition on the Electronic Structure of BaTiO$_3$. https://arxiv.org/abs/1412.7458

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