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Title: Investigation of octahedral hole geometry and strain induced of doped perovskite barium titanate (BaTi<inf>0.6</inf>Ni<inf>0.2</inf>Fe<inf>0.1</inf>O<inf>3</inf>)
Authors: Aroon Saelor
Kanapos Wankawee
Laongnuan Srisombat
Vannajan Sanghiran Lee
Piyarat Nimmanpipug
Keywords: Engineering
Materials Science
Physics and Astronomy
Issue Date: 2-Sep-2014
Abstract: The investigation of structural and electric properties of doped perovskite barium titanate (BaTi0.6Ni0.2Fe0.1O3) was carried out in this study. All possible structures were generated and assessed. The change in octahedral hole geometry and electronic structure were calculated and evaluated using density functional theories (DFT) with LDA/PWC functions. The results indicate the distortion of octahedral hole of iron and its neighboring site. In addition, the direction of strain induced vectors was analyzed and located. © 2014 Taylor & Francis Group, LLC.
ISSN: 16078489
Appears in Collections:CMUL: Journal Articles

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