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Vol. 27 No. 11 (2015): Vol 27 Issue 11

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First-Principles Study of Intrinsic Defects on Bulk SrTiO3

https://doi.org/10.14233/ajchem.2015.19500
Xiaoqiu Wang
Department of Physics, Jinling Institute of Technology, Nanjing 211169, Jiangsu Province, P.R. China
Baoling Wang
Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province, Yancheng Institute of Technology, Yancheng 224051, P.R. China
Qinfang Zhang
Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province, Yancheng Institute of Technology, Yancheng 224051, P.R. China; Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, P.R. China

Corresponding Author(s) : Qinfang Zhang

qfangzhang@ycit.edu.cn

Asian Journal of Chemistry, Vol. 27 No. 11 (2015): Vol 27 Issue 11

Abstract

Intrinsic defects on bulk SrTiO3 using first-principles calculations based on the density functional theory were studied. It has been shown that the relative stability of defect samples is strongly dependent on the atomic chemical potentials. The Ti (Sr) vacancy is more stable in bulk SrTiO3 under high oxygen partial pressure (PO2). In contrast the O vacancy is energetically favorable under the reduction condition. Furthermore, it is found that the defect system with Sr vacancy is non-magnetic metal, while Ti vacancy may induce ferromagnetism in bulk SrTiO3.

Keywords

First principles Defects Magnetism
Wang, X., Wang, B., & Zhang, Q. (2015). First-Principles Study of Intrinsic Defects on Bulk SrTiO3. Asian Journal of Chemistry, 27(11), 4232–4234. https://doi.org/10.14233/ajchem.2015.19500
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