Stabilization mechanisms of LaFeO 3 (010) surfaces determined with first principles calculations

Chan Woo Lee, Rakesh K. Behera, Satoshi Okamoto, Ram Devanathan, Eric D. Wachsman, Simon R. Phillpot, Susan B. Sinnott

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

Density functional theory is used to determine the stabilization mechanisms of LaFeO 3 (010) surfaces over a range of surface oxygen stoichiometries. For the stoichiometric LaO surface, and for reduced surface terminations, an electron-rich surface is needed for stabilization. By contrast, in the case of the stoichiometric FeO 2 surface and oxidized surface terminations with low-coordinated oxygen atoms, a hole-rich surface is needed for stabilization. The calculations further predict that low coordinated oxygen atoms are more stable on LaO-type surface terminations than on FeO 2 -type surface terminations due to relatively strong electron transfer. In addition to these electronic effects, atomic relaxation is found to be an important contributor to charge compensation, with LaO-type surface terminations exhibiting larger atomic relaxations than FeO 2 -type surface terminations. As a result, there is a significant contribution from the sublayers to charge compensation in LaO-type surface terminations.

Original languageEnglish (US)
Pages (from-to)1931-1939
Number of pages9
JournalJournal of the American Ceramic Society
Volume94
Issue number6
DOIs
StatePublished - Jun 1 2011

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Stabilization
Oxygen
Atoms
Electrons
Stoichiometry
Density functional theory

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Materials Chemistry

Cite this

Lee, Chan Woo ; Behera, Rakesh K. ; Okamoto, Satoshi ; Devanathan, Ram ; Wachsman, Eric D. ; Phillpot, Simon R. ; Sinnott, Susan B. / Stabilization mechanisms of LaFeO 3 (010) surfaces determined with first principles calculations In: Journal of the American Ceramic Society. 2011 ; Vol. 94, No. 6. pp. 1931-1939.
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abstract = "Density functional theory is used to determine the stabilization mechanisms of LaFeO 3 (010) surfaces over a range of surface oxygen stoichiometries. For the stoichiometric LaO surface, and for reduced surface terminations, an electron-rich surface is needed for stabilization. By contrast, in the case of the stoichiometric FeO 2 surface and oxidized surface terminations with low-coordinated oxygen atoms, a hole-rich surface is needed for stabilization. The calculations further predict that low coordinated oxygen atoms are more stable on LaO-type surface terminations than on FeO 2 -type surface terminations due to relatively strong electron transfer. In addition to these electronic effects, atomic relaxation is found to be an important contributor to charge compensation, with LaO-type surface terminations exhibiting larger atomic relaxations than FeO 2 -type surface terminations. As a result, there is a significant contribution from the sublayers to charge compensation in LaO-type surface terminations.",
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Stabilization mechanisms of LaFeO 3 (010) surfaces determined with first principles calculations . / Lee, Chan Woo; Behera, Rakesh K.; Okamoto, Satoshi; Devanathan, Ram; Wachsman, Eric D.; Phillpot, Simon R.; Sinnott, Susan B.

In: Journal of the American Ceramic Society, Vol. 94, No. 6, 01.06.2011, p. 1931-1939.

Research output: Contribution to journalArticle

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AB - Density functional theory is used to determine the stabilization mechanisms of LaFeO 3 (010) surfaces over a range of surface oxygen stoichiometries. For the stoichiometric LaO surface, and for reduced surface terminations, an electron-rich surface is needed for stabilization. By contrast, in the case of the stoichiometric FeO 2 surface and oxidized surface terminations with low-coordinated oxygen atoms, a hole-rich surface is needed for stabilization. The calculations further predict that low coordinated oxygen atoms are more stable on LaO-type surface terminations than on FeO 2 -type surface terminations due to relatively strong electron transfer. In addition to these electronic effects, atomic relaxation is found to be an important contributor to charge compensation, with LaO-type surface terminations exhibiting larger atomic relaxations than FeO 2 -type surface terminations. As a result, there is a significant contribution from the sublayers to charge compensation in LaO-type surface terminations.

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