Abstract
From first principle analysis, it is shown that non-magnetic TiO2 can be made magnetic using successive doping of Ag and Au at Ti-site. However, Pt-doped TiO2 remains magnetically inert. Effect of another defect in the form of oxygen vacancy adjacent to doped atom has also been carried out. To quantify effect of doping; magnetic moment, Gibbs free energy and defect formation energy has been calculated for each structure. Further, for both the dopants the spin-spin interaction studies reveal that the ferromagnetic (FM) spin ordered system is more stable than the anti ferromagnetic (AFM) one. These theoretical calculations will be used to choose proper ways of chemical synthesis for Ag and Au doped TiO2.
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