Journal
PHYSICAL REVIEW B
Volume 82, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.115435
Keywords
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Funding
- U.S.-DOE, Basic Energy Sciences [DE-SC0002633]
- National Science Foundation [TG-ASC090058]
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Planar strain effects on oxygen-vacancy formation and oxygen adsorption on LaCoO3 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 LaCoO3 and related perovskite oxides.
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