Ab Initio Study of Doping Mechanisms in Ba TiO3-BiYO3
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2016年第3期
论文作者：张文芹 HUANG Xuechen LIU Hanxing
文章页码：543 - 547
摘 要：A density functional plane-wave pseudopotential method is used to study the doping mechanisms of impurity defects(BiBa,YTi) in BaTi O3-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.
张文芹，HUANG Xuechen，LIU Hanxing
State Key Laboratory of Advanced Technology for Composite Materials, Wuhan University of Technology
摘 要：A density functional plane-wave pseudopotential method is used to study the doping mechanisms of impurity defects(BiBa,YTi) in BaTi O3-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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