Competing strain effects in reactivity of LaCoO3 with oxygen

被引：121

作者：

Kushima, Akihiro ^{[1
]}

Yip, Sidney ^{[1
,2
]}

Yildiz, Bilge ^{[1
]}

机构：

[1] MIT, Dept Nucl Sci & Engn, Cambridge, MA 02139 USA

[2] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 11期

基金：

美国国家科学基金会;

关键词：

AUGMENTED-WAVE METHOD; SURFACES; TRANSITION; ADSORPTION; INTERFACE; EXCHANGE; FILMS;

D O I：

10.1103/PhysRevB.82.115435

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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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页数：6

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