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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)
Abstract
ABSTRACT

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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1.Clark S. J. and Robertson J., Phys. Rev. B 82, 085208 (2010).
2.Wendt S. et al. , Science 320, 1755 (2008).
3.Morgan B. J. and Watson G.W., Surface Sci 601, 5034 (2007).
4.Morgan B. J. and Watson G.W., Phys. Rev. B 80, 233102 (2009).
5.DiValentin C., Pacchioni G. and Selloni A., J. Phys. Chem. C 113, 20543 (2009).
6.Lany S. and Zunger A., Phys. Rev. B 80, 085202 (2009).
7.Diebold U., Surf. Sci. Rep. 48, 53 (2003).
8.Clark S. J. and Robertson J., Phys. Status Solidi B 248, 537 (2011).
9.Sham L. J. and Schluter M., Phys. Rev. Lett. 51, 1888 (1983).
10.Perdew J. P. and Levy M., Phys. Rev. Lett. 51, 1884 (1983).
11.Godby R. W., Schluter M. and Sham L. J., Phys. Rev. Lett. 56, 2415 (1986).
12.Bylander D. M. and Kleinman L., Phys. Rev. B 41, 7868 (1990).
13.Robertson J., Xiong K. and Clark S. J., Phys. Status Solidi B 243, 2054 (2006).
14.Henrich V. E., Dresselhaus G. and Zeiger H. J., Phys. Rev. Lett. 36, 1335 (1976).
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MRS Online Proceedings Library (OPL)
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  • EISSN: 1946-4274
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