Electronic structure and thermodynamic stability of LaMnO3 and La1-xSrxMnO3 (001) surfaces:: Ab initio calculations

被引：89

作者：

Piskunov, Sergei ^{[1
,2
]}

Heifets, Eugene ^{[3
]}

Jacob, Timo ^{[4
]}

Kotomin, Eugene A. ^{[2
,3
]}

Ellis, Donald E. ^{[5
]}

Spohr, Eckhard ^{[1
]}

机构：

[1] Univ Essen Gesamthsch, Dept Theoret Chem, D-45141 Essen, Germany

[2] Univ Latvia, Inst Solid State Phys, LV-1063 Riga, Latvia

[3] Max Planck Inst Solid State Res, D-705690 Stuttgart, Germany

[4] Univ Ulm, Dept Electrochem, D-89069 Ulm, Germany

[5] Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.78.121406

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present the results of ab initio hybrid density-functional calculations of the atomic and the electronic structures of LaMnO3 (LMO) and La1-xb SrxbMnO3 (001) surfaces. The total energies obtained from these calculations were used to analyze thermodynamic stability of the surfaces. We predict Sr and O vacancy segregation to the surface to occur with similar energies (similar to 0.5 eV per defect). In pure LMO only MnO2 termination is thermodynamically favorable under typical operational conditions of a cathode in solid oxide fuel cells, whereas Sr doping makes La(Sr)O termination favorable. Finally, the role of Sr doping in cathode degradation is discussed.

引用

页数：4

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