Ab initio calculations of intrinsic defects in rutile TiO 2

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30 Citations (Scopus)

Abstract

This paper presents the results of density functional theory calculations of the defect formation enthalpies of Frenkel and Schottky defects in rutile TiO 2 The calculations are performed within the generalized gradient, supercell, and pseudopotential approximations and predict that Frenkel defects are more energetically favorable in TiO 2 than Schottky defects. The calculations also indicate that both Frenkel and Schottky defects prefer to cluster together rather than spread out across the unit cell. Possible diffusion routes for interstitial Ti atoms are investigated and strong anisotropy in interstitial diffusion in TiO 2 is supported by the results.

Original languageEnglish (US)
Pages (from-to)737-741
Number of pages5
JournalJournal of the American Ceramic Society
Volume88
Issue number3
DOIs
StatePublished - Dec 1 2005

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rutile
defect
Defects
supercell
enthalpy
Density functional theory
Enthalpy
Anisotropy
anisotropy
calculation
titanium dioxide
Atoms

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Materials Chemistry

Cite this

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abstract = "This paper presents the results of density functional theory calculations of the defect formation enthalpies of Frenkel and Schottky defects in rutile TiO 2 The calculations are performed within the generalized gradient, supercell, and pseudopotential approximations and predict that Frenkel defects are more energetically favorable in TiO 2 than Schottky defects. The calculations also indicate that both Frenkel and Schottky defects prefer to cluster together rather than spread out across the unit cell. Possible diffusion routes for interstitial Ti atoms are investigated and strong anisotropy in interstitial diffusion in TiO 2 is supported by the results.",
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Ab initio calculations of intrinsic defects in rutile TiO 2 . / He, Jun; Sinnott, Susan B.

In: Journal of the American Ceramic Society, Vol. 88, No. 3, 01.12.2005, p. 737-741.

Research output: Contribution to journalArticle

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AB - This paper presents the results of density functional theory calculations of the defect formation enthalpies of Frenkel and Schottky defects in rutile TiO 2 The calculations are performed within the generalized gradient, supercell, and pseudopotential approximations and predict that Frenkel defects are more energetically favorable in TiO 2 than Schottky defects. The calculations also indicate that both Frenkel and Schottky defects prefer to cluster together rather than spread out across the unit cell. Possible diffusion routes for interstitial Ti atoms are investigated and strong anisotropy in interstitial diffusion in TiO 2 is supported by the results.

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