论文部分内容阅读
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TiO_2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TiO_2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TiO_2电子结构和其双折射现象、各向异性的特征.
The first-principle plane wave ultra-soft pseudopotential method based on density functional theory (DFT) is used to analyze the crystal structure, energy band structure and density of the anatase phase TiO 2 electronically. Based on this, the dielectric functions, Energy loss function, photoconductivity and other optical properties of the system theoretical calculations, analysis of the TiO 2 birefringence phenomena, the relationship between anisotropy and electronic structure, the results of the literature and the relevant experimental results are consistent, from a theoretical perspective The electronic structure of TiO_2 and its birefringence, anisotropic characteristics.