3d transition metal (V, Cr and Fe) ions are implanted into TiO 2 by the method of metal ion implantation.The electronic band structures of TiO 2 films doped 3d transition metal ions have been analyzed by ab initio band calculations based on a self-consistent full-potential linearized augmented plane-wave method within the first-principle formalism. Influence of implantation on TiO 2 films is examined by the method of UV-visible spectrometry. The results of experiment and calculation show that the optical band gap of TiO 2 films is narrowed by ion implantation. The calculation shows that the 3d state of V, Cr and Fe ions plays a significant role in red shift of UV-Vis absorbance spectrum.3d transition metal ions implantation, TiO 2 , FP-LAPW, electronic structure TiO 2 photocatalyst has been studied intensively in recent decades due to its non-toxic, long-term stability, strong oxidizing power and high photoactivity [1,2] . This material shows that it may lead to complete mineralization of pollutants to CO 2 , water and mineral acids. However, the drawback of TiO 2 is that it can be activated only by ultraviolet (UV) light because of its wide band gap (3.2 eV for anatase). The ultraviolet light reaching the earth surface is less than 5% of the solar energy, which is too low to attain significant photoactivity for TiO 2 . The effective utilization of visible light, therefore, is one of the important subjects for the increased utility of TiO 2 as a photocatalyst. Impurity doping has been widely performed by chemical synthesis in order to create photocatalysts operating under visible light irradiation [3,4] . In recent years, many research results [5][6][7] show that ion implantation of 3d transition metal, such as V, Cr, and Fe, shifts the absorption edge to the visible region, thereby increasing photoactivity of TiO 2 in the visible region.In contrast to these previous experimental investigations, a theoretical analysis by computer simulation is expected to clarify in detail the impurity-doping effects.Computer simulations have been employed for this purpose by some researchers for about 5 years [8][9][10][11][12] . At the beginning of theoretical analysis, a cluster approach using a molecular orbital calculation was adopted. Nishikawa et al. [8] carried out the calculation using the DV-Xα methods in the case of V-, Cr-, Mn-, Fe-, Co-, Ni-or Rh-doping, and then discussed the relationship between the impurities and band gap. In recent years, a method based on the functional theory (DFT) was used to analyze the electronic structures of the ion-doped TiO 2 [9][10][11][12] . Wang et al. [10] calculated the electronic structures of Nor Nb-doped TiO 2 by full-potential linearized augmented plane-wave (FP-LAPW) method to examine band gap energies depending on the impurity positions in a cluster. Umebayshi et al. [9] also reported the electronic structures of 3d transition metal-doped rutile by this method using super-cell approach. However, it has been few about investigations on the band structure of 3d transition metal-...