The La-dopping effect on the piezoelectricity in the K0.5Na0.5NbO3 （KNN） crystal with a tetragonal phase is investigated for the first time using the first-principle calculation based on density functional theory. T...The La-dopping effect on the piezoelectricity in the K0.5Na0.5NbO3 （KNN） crystal with a tetragonal phase is investigated for the first time using the first-principle calculation based on density functional theory. The full potentiallinearized augumented plane wave plus local orbitals （APW-LO） method and the supercell method are used in the calculation for the KNN crystal with and without the La doping. The results show that the piezoelectricity originates from the strong hybridization between the Nb atom and the O atom, and the substitution of the K or Na atom by the La impurity atom introduces the anisotropic relaxation and enhances the piezoelectricity at first and then restrains the hybridization of the Nb-O atoms when the La doping content further increases.展开更多
用传统的固相反应烧结法制备了（1-xmol％）BaTi03-xm01％（Bi0．5Na0.5）TiO3（BBNTx）高温无铅正温度系数电阻（positive temperature coefficient of resistivity，PTCR）陶瓷。x射线衍射表明所有的BBNTx陶瓷形成了单一的四方钙钛矿...用传统的固相反应烧结法制备了（1-xmol％）BaTi03-xm01％（Bi0．5Na0.5）TiO3（BBNTx）高温无铅正温度系数电阻（positive temperature coefficient of resistivity，PTCR）陶瓷。x射线衍射表明所有的BBNTx陶瓷形成了单一的四方钙钛矿结构。SEM分析结果显示随着BNT含量的增加，陶瓷晶粒尺寸减小。空气中烧结的0．2mol％Nb掺杂的BBNT1陶瓷，室温电阻率为～102^Ω·cm，电阻突跳为～4．5个数量级，居里温度为～150℃。氮气中烧结的0．3m01％Nb掺杂的BBNh（10≤x≤60）陶瓷，同样具有明显的PTCR效应，居里温度在180～235℃之间。随着BNT含量的增加，材料的室温电阻率增大，同时陶瓷的电阻突跳比下降。展开更多
基金supported by National Nature Science Foundation of China (No.11075110)
文摘The La-dopping effect on the piezoelectricity in the K0.5Na0.5NbO3 （KNN） crystal with a tetragonal phase is investigated for the first time using the first-principle calculation based on density functional theory. The full potentiallinearized augumented plane wave plus local orbitals （APW-LO） method and the supercell method are used in the calculation for the KNN crystal with and without the La doping. The results show that the piezoelectricity originates from the strong hybridization between the Nb atom and the O atom, and the substitution of the K or Na atom by the La impurity atom introduces the anisotropic relaxation and enhances the piezoelectricity at first and then restrains the hybridization of the Nb-O atoms when the La doping content further increases.
文摘用传统的固相反应烧结法制备了（1-xmol％）BaTi03-xm01％（Bi0．5Na0.5）TiO3（BBNTx）高温无铅正温度系数电阻（positive temperature coefficient of resistivity，PTCR）陶瓷。x射线衍射表明所有的BBNTx陶瓷形成了单一的四方钙钛矿结构。SEM分析结果显示随着BNT含量的增加，陶瓷晶粒尺寸减小。空气中烧结的0．2mol％Nb掺杂的BBNT1陶瓷，室温电阻率为～102^Ω·cm，电阻突跳为～4．5个数量级，居里温度为～150℃。氮气中烧结的0．3m01％Nb掺杂的BBNh（10≤x≤60）陶瓷，同样具有明显的PTCR效应，居里温度在180～235℃之间。随着BNT含量的增加，材料的室温电阻率增大，同时陶瓷的电阻突跳比下降。
