Abstract: 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 E∥c and E⊥c,offering a theoretical basis for the application of anatase TiO2.

Key words: anatase TiO2, electronic structure, optical properties, first-principles