钛酸钡陶瓷的光学响应与结构之间的关系研究

Study on the Relationship between Optical Response and Structures of BaTiO_3 Ceramics

基于电子结构密度的第一性原理,对钛酸钡陶瓷立方结构和四方结构的电子密度、能带结构和光学特性进行计算与比较。在低能量状态下,光响应主要是从O 2p到Ti 3d的过渡。计算结果和实验数据与其他计算方式相比具有更好的吻合性。相比较于四方结构,立方结构的所有参数值向能量值降低或者参数值增加的方向移动。

Based on the first-principles,the electron density of structure,band structure and optical properties of BaTiO3 with cubic and tetragonal structures were calculated and compared.The optical response at low energy is mainly ascribe to the transition from O 2p to Ti 3d.The calculated results are found to be better in agreement with the experimental data than other calculations.Compared to tetragonal structure,all parameters shift toward low energy and the value of parameters increases for cubic structure.