TiO2电子结构与其双折射性、各向异性 关联的理论研究

采用基于密度泛函理论的第一性原理平面波超软赝势方法对锐钛矿相TiO₂的晶体结构、能带结构、态密度等电子结构进行了理论分析, 在此基础上对介电函数、能量损失函数、光电导率等光学性质进行系统的理论计算, 分析了TiO₂双折射现象、各向异性与电子结构之间的关联, 其结果与文献报道的相关实验结果相符合, 从理论上探讨了TiO₂电子结构和其双折射现象、各向异性的特征.

Theoretical research of correlation of electronic structure with birefringence and anisotropy of TiO2

The crystal structure, the band structure, and the density of states of anatase TiO₂ are analysed by using the plane-wave ultrasoft pseudopotential method of the first principles based on the density functional theory. Then we calculate optical properties such as dielectric function, energy loss function, photoconductivity systematically based on the results of electronic structure, and analyse the correlation of electronic structure with birefringence and anisotropy. The obtained results are consistent well with the reported results in the literature, revealing the natures of electronic structure of TiO₂ and its birefringence as well as anisotropy theoretically.