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We have investigated the role of transition metal impurities and oxygenvacancies in the formation of ferromagnetism in Co-doped TiO2 using LSDA+Uapproach which takes into account strong on-cite Coulomb correlations forelectronic structure calculations. Several model systems such as supercells ofrutile TiO2 with Co{+2} ion in high-spin state substituted into titanium citeand with oxygen vacancies were considered. We found that exchange interactionof Co magnetic ions is ferromagnetic, but very weak due to the large averageimpurity-impurity distance. However, its strength becomes three times strongerwhen there is a magnetic vacancy nearby. The magnetic moment values are 3\mu_Bfor Co{2+} and 1\mu_B for vacancy with the opposite directions of them. Ourinvestigation showed that exchange interaction energy of Co and vacancy momentsvaries from 330meV to 40meV depending on the distance between them in thesupercell. We suppose that strong interaction between Co and vacancy momentsshould be taken into account for the explanation of high Curie temperaturevalue in Co-doped TiO2

The role of transition metal impurities and oxygen vacancies in the formation of ferromagnetism in Co-doped TiO2

The role of transition metal impurities and oxygen vacancies in the formation of ferromagnetism in Co-doped TiO₂