1. Investigation of Octahedral Hole Geometry and Strain Induced of Doped Perovskite Barium Titanate (BaTi0.6Ni0.2Fe0.1O3)
- Author
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Aroon Saelor, Kanapos Wankawee, Vannajan Sanghiran Lee, Laongnuan Srisombat, and Piyarat Nimmanpipug
- Subjects
Materials science ,Strain (chemistry) ,Doping ,Geometry ,Electronic structure ,Condensed Matter Physics ,Electronic, Optical and Magnetic Materials ,chemistry.chemical_compound ,chemistry ,Octahedron ,Control and Systems Engineering ,Distortion ,Barium titanate ,Materials Chemistry ,Ceramics and Composites ,Electric properties ,Electrical and Electronic Engineering ,Perovskite (structure) - 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.
- Published
- 2014
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