Energetics of charged point defects in r
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X. Li; M.W. Finnis; J. He; R.K. Behera; S.R. Phillpot; S.B. Sinnott; E.C. Dickey
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Article
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2009
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Elsevier Science
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English
โ 950 KB
The defect formation energies of all possible charge states of point defects in TiO 2 , including titanium interstitials, titanium vacancies and oxygen vacancies, are calculated in the phase space of temperature, oxygen partial pressure and Fermi level by combining density functional theory (DFT) an