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

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

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

Materials Science 2014-12-24 v1

Authors: J. F. Nossa , Ivan I. Naumov , R. E. Cohen

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.

Keywords

manganese doping ba tio$_3$ electronic structure density functional theory dft+u oxygen vacancies ferroelectric properties

Cite

@article{arxiv.1412.7458,
  title  = {Effects of Manganese Addition on the Electronic Structure of BaTiO$_3$},
  author = {J. F. Nossa and Ivan I. Naumov and R. E. Cohen},
  journal= {arXiv preprint arXiv:1412.7458},
  year   = {2014}
}

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