Substitution of titanium for magnesium ions at the surface of rutile

The surface structure of Mg-doped rutile TiO 2 (011) surfaces is determined by combining core level/valence band photoemission and photoelectron diffraction (PED) to evolutionary algorithm, density functional theory (DFT) and multiple scattering calculations. Upon annealing the reduced crystal above 620 K, Mg segregates by substitution to Ti atoms from the TiO 2 lattice while keeping the known reconstruction of the Mg-free surface. Band gap states being totally healed by Mg segregation, the charge compensation is provided by O vacancies as formally expressed by the Kroger and Vink notation. A full support to those findings comes from