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dc.contributor.authorGan, Liyong
dc.contributor.authorSalawu, Omotayo Akande
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T11:44:18Z
dc.date.available2015-08-03T11:44:18Z
dc.date.issued2014
dc.identifier.issn20507488
dc.identifier.doi10.1039/c4ta04119d
dc.identifier.urihttp://hdl.handle.net/10754/563259
dc.description.abstractAnisotropy effects in solid oxide fuel cells are typically not considered because of high operating temperatures. Focusing on the prototypical perovskite LaMnO3, we apply first-principles calculations to demonstrate that this approximation is no longer valid when the operating temperature is reduced and discuss the consequences for the material properties. In addition, we show that strain and Sr doping can be used to further increase the anisotropy. Tensile strain promotes both the O vacancy formation and diffusion in pristine and Sr doped LaMnO3, while Sr doping enhances the O vacancy formation. Both in LaMnO3 and La0.75Sr0.25MnO3 the O diffusion is found to be favorable in the [011] and [011] directions.
dc.description.sponsorshipThe research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST). Computational resources were provided by KAUST HPC.
dc.publisherRoyal Society of Chemistry (RSC)
dc.titleAnisotropic O vacancy formation and diffusion in LaMnO3
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.contributor.departmentMaterials Science and Engineering Program
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.identifier.journalJ. Mater. Chem. A
kaust.personGan, Liyong
kaust.personSchwingenschlögl, Udo
kaust.personSalawu, Omotayo Akande


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