Competing strain effects in reactivity of LaCoO3 with oxygen
Name
Kushima-2010-Competing strain eff.pdf
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Author(s)
Kushima, Akihiro
Yip, Sidney
Yildiz, Bilge
Alternative Title
Competing strain effects in reactivity of LaCoO[subscript 3] with oxygen
Date Issued
September 2010
Journal
Physical review B
Publisher
American Physical Society
Citation
Kushima, Akihiro, Sidney Yip, and Bilge Yildiz. “Competing strain effects in reactivity of LaCoO_{3} with oxygen.” Physical Review B 82.11 (2010): n. pag. © 2010 The American Physical Society
Version
Final published version
Abstract
Planar strain effects on oxygen-vacancy formation and oxygen adsorption on LaCoO[subscript 3] are shown to manifest through competing mechanisms. Through first-principles calculations, we demonstrate that these unit processes are facilitated by elastic stretching. On the other hand, spin-state transitions and Co-O bond exchange hinder these processes by trapping the lattice oxygen with increasing tensile strain. A transition from chemisorption to physisorption of the oxygen molecule is identified at high strains. Insights on charge-density profiles, density of electronic states, and stress thresholds suggest the possibility of tuning strain-mediated reactivity in LaCoO[subscript 3] and related perovskite oxides.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Massachusetts Institute of Technology. Department of Nuclear Science and Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.82.115435
