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中文摘要：
根据晶体空间群理论,对SrBi_2Ta_2O_9进行了从正交相到四方相的晶体重构,计算出SrBi_2Ta_2O_9在铁电相变中的原子位移,确定了SrBi_2Ta_2O_9沿a轴方向的自发极化。在此基础上,采用固体与分子经验电子理论（EET）计算了SrBi_2Ta_2O_9的价电子结构,进而得到SrBi_2Ta_2O_9中各原子的有效价电子数,由原子位移和有效价电子数求得正交铁电相SrBi_2Ta_2O_9的自发极化强度为18.14μC/cm~2,与实验数据和其他理论方法的结果吻合较好。
英文摘要：
According to the space group theory of crystal, the atomic displacements in ferroelectric phase transition of the tetragonal SrBi2Ta2O9 crystal was calculated on the basis of the crystal structure parameters of the orthorhombic SrBi2Ta2O9 crystal. The result show that the spontaneous polarization of SrBi2Ta2O9 is along the a-axis. Furthermore, the valence electron structure of orthorhombic SrBi2Ta2O9 crystal was studied using the EET theory, and the number of the effective valence electrons of each atom in SrBi2Ta2O9 crystal was obtained. The spontaneous polarization of SrBi2Ta2O9 is 18.14 μC/cm2, which was calculated from the atomic displacements and atomic effective valence electrons numbers. The result is in good agreement with other theoretical and experimental results.
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