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 form...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 BiB~ and Yr~ 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.展开更多
基金Funded by the National Natural Science Foundation of China(No.50932004)
文摘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 BiB~ and Yr~ 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.
