锐钛矿型TiO_2的第一性原理研究

First-principle Calculation of Anatase TiO_2

采用基于密度泛函理论(DFT)框架下广义梯度近似平面波超软赝势法,计算了锐钛矿型TiO2的能带结构、态密度和光学性质。分析了锐钛矿型TiO2的复介电常数、复折射率、吸收系数、反射率和损失函数,计算结果与其他文献结果吻合较好。通过对比发现,由于锐钛矿型TiO2晶体结构的对称性,在(100)和(001)方向上具有明显的光学各向异性。

Electronic structure and optical properties of anatase TiO2 have been analyzed using the plane-wave ultrasoft pseudopotential technique based on the density functional theory（DFT）.The calculated results of the complex dielectric function,complex refractive index,absorption coefficient,reflectivity and loss function,are in good agreement with the experimental or calculated values.With respect to the structural symmetry,anatase TiO2 shows the significantly optical anisotropy along the（100） and（001） direction.