The electronic structures of the titanium dioxide(TiO2) doped with V and Fe were analyzed by using first-principle calculations based on the density functional theory(DFT) with the full potential linearized augmented plane wave method (FP-LAPW). The fully optimized structure and the relaxation introduced by impurity were obtained by minimizing the total energy and atomic forces. The unit cell of the V-doped anatase TiO2 is smaller than that of the non-doped one, but for the Fe-doped one, the case is just the opposite. It is found that the apical Ti-O and impurity-O bond lengths of the V/Fe-doped anatase TiO2 are greater than those of the non-doped structure, but smaller for the equatorial bond length. Through the band structures and the density of states, the V-doped TiO2 is shown to be a kind of half-metal, while the Fe-doped TiO2 a kind of metal. The magnetic moments of the V/Fe-doped system are mainly generated by the dopants. The results may be helpful for us to understand the experimental outcome of this system. The electronic structures of the titanium dioxide (TiO2) doped with V and Fe were analyzed by using first-principle calculations based on the density functional theory (DFT) with the full potential linearized augmented plane wave method (FP-LAPW). structure and the relaxation introduced by impurity were minimized by total energy and atomic forces. The unit cell of the V-doped anatase TiO2 is smaller than that of the non-doped one, but for the Fe-doped one, the case is just the opposite. It is found that the apical Ti-O and impurity-O bond lengths of the V / Fe-doped anatase TiO2 are greater than those of the non-doped structure, but smaller for the equatorial bond length. structures and the density of states, the V-doped TiO2 is shown as a kind of half-metal, while the Fe-doped TiO2 a kind of metal. The magnetic moments of the V / Fe- dopants. The results may be helpful for us to understand the expe rimental outcome of this system.