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Ab initio study of doping mechanisms in BaTiO3-BiYO3

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Abstract

A density functional plane-wave pseudopotential method is used to study the doping mechanisms of impurity defects(BiBa, YTi) in BaTiO3-BiYO3. Single BiBa and YTi impurities have little structure distortion. Bi forms ionic bond with nearby O atom in single Bi impurity, Y formed [YO6] octahedral in single Y impurity. However, in the co-doped BiBa and YTi structure, Bi formed three valence bonds with nearby O atom, which causes the large structure distortion. The doped ion makes the mobile of Ti4+ difficult and loss local ferroelectricity, which will broaden the dielectric constant temperature curve and increase the temperature stability of BaTiO3 ceramic matrix.

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Authors and Affiliations

  1. State Key Laboratory of Advanced Technology for Composite Materials, Wuhan University of Technology, Wuhan, 430070, China

    Wenqin Zhang  (张文芹), Xuechen Huang & Hanxing Liu

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  1. Wenqin Zhang  (张文芹)
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  2. Xuechen Huang
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  3. Hanxing Liu
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Correspondence to Wenqin Zhang  (张文芹).

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Funded by the National Natural Science Foundation of China(No.50932004)

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Zhang, W., Huang, X. & Liu, H. Ab initio study of doping mechanisms in BaTiO3-BiYO3 . J. Wuhan Univ. Technol.-Mat. Sci. Edit. 31, 543–547 (2016). https://doi.org/10.1007/s11595-016-1407-7

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  • DOI: https://doi.org/10.1007/s11595-016-1407-7

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