Journal
PHYSICAL REVIEW B
Volume 78, Issue 12, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.121406
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Funding
- Alexander von Humboldt Foundation
- Fonds der Chemischen Industrie (VCI)
- NSF [DMR-0520513]
- European Social Fund (ESF)
- Latvian Research Programme on Functional Materials and Technologies for Microelectronics and Photonics [05.0005.1.1]
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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.
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