Based upon first-principles FP-LAPW calculations, a study was made of the electronic and magnetic properties of anatase with a Ti cation vacancy. It was found that the Ti cation vacancy defect could induce a magnetic moment of about 4μB/super-cell. The magnetic moment arose mainly from the p-orbitals of O atoms which surrounded the Ti vacancy. It was also found that the two Ti vacancies in anatase always coupled ferromagnetically.

First Principle Study of the Cation Vacancy in Anatase TiO2. Bai, Y., Chen, Q.: Physica Status Solidi - Rapid Research Letters, 2008, 2[1], 25-7