First principle study of the cation vacancy in anatase TiO2

Based on first principle FP-LAPW calculations, we have studied the electronic and magnetic properties of anatase TiO2 with Ti cation vacancy. We find that the Ti cation vacancy defect can induce a magnetic moment of about 4 mu(B)/supercell. The magnetic moment mainly comes from p-orbitals of O atoms which surround the Ti vacancy. We also find that the two Ti vacancies in anatase always coupled ferromagnetically. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.