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The optical properties of thermally annealed TiO2 samples depend on theirpreparation process, and the TiO2 thin films usually exist in the form ofanatase or rutile or the mixture of the two phases. The electronic structuresand optical properties of anatase and rutile TiO2 are calculated by means ofFirst-principles generalized gradient approximation (GGA) +U approach. ByIntroducing the Coulomb interactions on 3d orbitals of Ti atom (Ud) and 2porbitals of O atom (Up), we can reproduce the experimental values of the bandgap. The optical properties of anatase and rutile TiO2 are obtained by means ofGGA+U method, well agreeing with experimental results and other theoreticaldata. Further we present the comparison of the electronic structure,birefringence and anisotropy between the two phases of TiO2.

Optical properties of anatase and rutile TiO2 studied by GGA+U