Investigation of Octahedral Hole Geometry and Strain Induced of Doped Perovskite Barium Titanate (BaTi0.6Ni0.2Fe0.1O3)

Authors :: Aroon Saelor
Kanapos Wankawee
Vannajan Sanghiran Lee
Laongnuan Srisombat
Piyarat Nimmanpipug
Source :: Integrated Ferroelectrics. 156:23-28
Publication Year :: 2014
Publisher :: Informa UK Limited, 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.

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)

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