锐钛矿相TiO_2电子结构和光学性质的第一性原理计算

First-Principles Calculation of Electronic Structure and Optical Properties of Anatase TiO_2

采用第一性原理平面波超软赝势方法计算了锐钛矿相TiO2的电子结构和光学性质,并从理论上分析了它们之间的关系.利用精确计算的能带结构和态密度分析了电子带间跃迁占主导地位的锐钛矿相TiO2的介电函数、复折射率、反射率和吸收系数,理论计算得到的结果与实验测量结果基本一致.结果表明锐钛矿相TiO2在E∥c和E⊥c两个极化方向上具有明显的光学各向异性,为锐钛矿相TiO2的应用提供了理论依据.

A first-principle calculation using the plane-wave ultrasoft pseudopotential method is performed to investigate the electronic structure and optical properties of anatase TiO2 in detail, and their relationship is theoretically analyzed. The dielectric function and complex refractive, reflectivity, and absorption coefficients of anatase TiO2 dominated by electron interband transitions are analyzed in terms of the precisely calculated band structure and density of states. The theoretical results agree well with the experimental data and show significant optical anisotropy in the polarization direction of Ell c and E⊥c, offering a theoretical basis for the application of anatase TiO2.