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|a Kushima, Akihiro
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|a Massachusetts Institute of Technology. Department of Materials Science and Engineering
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|a Massachusetts Institute of Technology. Department of Nuclear Science and Engineering
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|a Yildiz, Bilge
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|a Kushima, Akihiro
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|a Yildiz, Bilge
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|a Yip, Sidney
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|a Yip, Sidney
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|a Yildiz, Bilge
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|a Competing strain effects in reactivity of LaCoO3 with oxygen
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|a Competing strain effects in reactivity of LaCoO[subscript 3] with oxygen
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|b American Physical Society,
|c 2011-02-10T23:02:19Z.
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|z Get fulltext
|u http://hdl.handle.net/1721.1/60915
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|a 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.
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|a United States. Dept. of Energy. Office of Basic Energy Sciences (Grant no. DE-SC0002633)
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|a TeraGrid (Grant no. TG-ASC090058)
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|a en_US
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|a Article
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|t Physical review B
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