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, Susan B. Sinnott, E. C. Dickey

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

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
Volume57
Issue number19
DOIs
StatePublished - Nov 1 2009

Fingerprint

Point defects
Density functional theory
Titanium
Defects
Oxygen vacancies
Coulomb interactions
Fermi level
Partial pressure
Vacancies
Phase diagrams
Electrostatics
Boundary conditions
Thermodynamics
Oxygen
titanium dioxide
Temperature

All Science Journal Classification (ASJC) codes

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

Cite this

Li, X., Finnis, M. W., He, J., Behera, R. K., Phillpot, S. R., Sinnott, S. B., & Dickey, E. C. (2009). Energetics of charged point defects in rutile TiO2 by density functional theory. Acta Materialia, 57(19), 5882-5891. https://doi.org/10.1016/j.actamat.2009.08.014
Li, X. ; Finnis, M. W. ; He, J. ; Behera, R. K. ; Phillpot, S. R. ; Sinnott, Susan B. ; Dickey, E. C. / Energetics of charged point defects in rutile TiO2 by density functional theory. In: Acta Materialia. 2009 ; Vol. 57, No. 19. pp. 5882-5891.
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Li, X, Finnis, MW, He, J, Behera, RK, Phillpot, SR, Sinnott, SB & Dickey, EC 2009, 'Energetics of charged point defects in rutile TiO2 by density functional theory', Acta Materialia, vol. 57, no. 19, pp. 5882-5891. https://doi.org/10.1016/j.actamat.2009.08.014

Energetics of charged point defects in rutile TiO2 by density functional theory. / Li, X.; Finnis, M. W.; He, J.; Behera, R. K.; Phillpot, S. R.; Sinnott, Susan B.; Dickey, E. C.

In: Acta Materialia, Vol. 57, No. 19, 01.11.2009, p. 5882-5891.

Research output: Contribution to journalArticle

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AU - Li, X.

AU - Finnis, M. W.

AU - He, J.

AU - Behera, R. K.

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