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First-principles study of Oxygen deficiency in rutile Titanium Dioxide

  • Hsin-Yi Lee (a1), Stewart J. Clark (a2) and John Robertson (a1)

The energy levels of the different charge states of an oxygen vacancy and titanium interstitial in rutile TiO2 were calculated using the screened exchange (sX) hybrid functional [1]. The sX method gives 3.1 eV for the band gap of rutile TiO2, which is close to the experimental value. We report the defect formation energy of the oxygen deficient structure. It is found that the defect formation energies, for the neutral charge state, of oxygen vacancy and titanium interstitial are quite similar, 2.40 eV and 2.45 eV respectively, for an oxygen chemical potential of the O-poor condition. The similar size of these two calculated energies indicates that both are a cause of oxygen deficiency, as observed experimentally [2]. The transition energy level of oxygen vacancy lies within the band gap, corresponding to the electrons located at adjacent titanium sites. The sX method gives a correct description of the localization of defect charge densities, which is not the case for GGA [3-6].

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MRS Online Proceedings Library (OPL)
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  • EISSN: 1946-4274
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