【摘 要】
：
A density functional plane-wave pseudopotential method is used to study the doping mechanisms of impurity defects(Bi_(Ba),Y_(Ti)) in BaTi O_3-BiYO_3. Single Bi_
【机 构】
：
State Key Laboratory of Advanced Technology for Composite Materials, Wuhan University of Technology,
【出 处】
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Journal of Wuhan University of Technology(Materials Science)
论文部分内容阅读
A density functional plane-wave pseudopotential method is used to study the doping mechanisms of impurity defects(Bi_(Ba),Y_(Ti)) in BaTi O_3-BiYO_3. Single Bi_(Ba) and Y_(Ti) impurities have little structure distortion. Bi forms ionic bond with nearby O atom in single Bi impurity, Y formed [YO_6] octahedral in single Y impurity. However, in the co-doped Bi_(Ba) and Y_(Ti) structure, Bi formed three valence bonds with nearby O atom, which causes the large structure distortion. The doped ion makes the mobile of Ti~(4+) difficult and loss local ferroelectricity, which will broaden the dielectric constant temperature curve and increase the temperature stability of BaTiO_3 ceramic matrix.
A density functional plane-wave pseudopotential method is used to study the doping mechanisms of impurity defects (Bi_ (Ba), Y_ (Ti)) in BaTi O_3-BiYO_3. Single Bi_ (Ba) and Y_ (Ti) However, in the co-doped Bi_ (Ba) and Y_ (Ti) structures, Bi formed three valence bonds with nearby The doped ion makes the mobile of Ti ~ (4+) difficult and loss local ferroelectricity, which will broaden the dielectric constant temperature curve and increase the temperature stability of BaTiO_3 ceramic matrix.
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