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. Y.Bai, Q.Chen:

Physica Status Solidi - Rapid Research Letters, 2008, 2[1], 25-7