Energetics of charged point defects in rutile TiO2 by density functional theory

X. Li, M. W. Finnis, J. He, R. K. Behera, S. R. Phillpot, S. B. Sinnott, E. C. Dickey

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35 Scopus citations


The defect formation energies of all possible charge states of point defects in TiO2, 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) and thermodynamic calculations. The point defect phase diagram illustrates that fully charged defects dominate in most regimes. The calculations not only give reasonable defect formation energies compared with prior experimental measurements, but also predict n-type TiO2 at high T and low PO2, and p-type TiO2 at low T and high PO2, which agrees well with experimental data. In addition, we evaluate methods for correcting the effects of artificial electrostatic interactions caused by periodic boundary conditions in the DFT calculations, including the electrostatic potential alignment correction (ΔV correction) and the Makov-Payne correction.

Original languageEnglish (US)
Pages (from-to)5882-5891
Number of pages10
JournalActa Materialia
Issue number19
StatePublished - Nov 2009

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys


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