Niveaux d'énergie et spectres de rayons X du rutile

The electronic levels of the complex TiO^?8₆ in the D_2h symmetry are determined according to an extended L. C. A. O. method. The results can explain the X-ray spectra of TiO₂. The absoption L_III and K rays are related to transitions from the 2p_3/2 and 1 s levels to the conduction band levels since the emission L_III and K components are explained by the transitions from the valence band levels to the 2p_3/2 and 1 s states. Interband transitions are related to the components of the optical reflexion spectrum of TiO₂ for the energies 0–20 eV. A comparaison is made with the electronic band structures of SnO₂, TiO₂ and BaTiO₃. At the center of the Brillouin zone, we obtain a forbidden gap of 3,01 eV, the corresponding widths of the valence and conduction band are 4,8 and 2,9 eV.