LAUSR

Abstract Magnetic properties of pure and Fe doped rutile TiO 2 and TiO 2-e are investigated using the first principle density functional theory. The results show that the considered systems are ferromagnetic. Furthermore, the origin of ferromagnetism is discussed and it is found that the double exchange and super-exchange are the main interactions in these compounds. Based on the calculations, the magnitude of the magnetic moment depends on the concentration of impurities and oxygen vacancies and the largest magnetic moment corresponds to the Fe x Ti 1-x O 2-e . Moreover, using a model based on the bound magnetic polarons, the coexistence of ferromagnetic and paramagnetic phases can occur in Fe x Ti 1-x O 2 containing different impurity ions such as Fe +2 and Fe +3 with different Curie temperatures. The finding may presents the potential application of the considered system as diluted magnetic semiconductor.