Possible ferromagnetism in Cd-doped TiO2: A first-principles study

The magnetic properties of Cd-doped TiO2 have been investigated by first-principles calculations. It is found that the doped system favors the spin-polarized state and high Curie-temperature ferromagnetism can be expected in it. The ferromagnetism can be attributed to the p-d hybridization between Cd and its surrounded oxygen atoms. Cd atoms do not tend to form clusters in TiO2. The doped system can be favorably synthesized in oxygen-rich condition. Moreover, Ti vacancies are much easier to form than oxygen vacancies in the doped system. We find that oxygen vacancies are harmful to the ferromagnetism of the doped system while Ti vacancies are beneficial to the stability of ferromagnetism.