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The formation energies of the oxygen vacancy and titanium interstitial inrutile TiO2 were calculated by the screened exchange (sX) hybrid densityfunctional method, which gives a band gap of 3.1 eV, close to the experimentalvalue. The O vacancy gives rise to a gap state lying 0.7 eV below theconduction band edge, whose charge density is localised around the two of threeTi atoms next to the vacancy. The Ti interstitial generates four defect statesin the gap, whose unpaired electrons lie on the interstitial and the adjacentTi 3d orbitals. The formation energy for the neutral O vacancy is 1.9 eV forthe O-poor chemical potential, and similar to that of the neutral Tiinterstitial, and has a lower formation energy for Ti interstitial under O-richconditions. This indicates that both the O vacancy and Ti interstitial arerelevant for oxygen deficiency in rutile TiO2 but the O vacancy will dominateunder O-rich conditions. This resolves the questions about defect localisationand defect predominance in the literature.

Calculation of point defects in rutile TiO2 by the Screened Exchange Hybrid Functional