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dc.contributor.authorFRITSCH, DANIEL
dc.contributor.authorEDERER, CLAUDE
dc.date.accessioned2011-09-16T14:00:22Z
dc.date.available2011-09-16T14:00:22Z
dc.date.issued2011
dc.date.submitted2011en
dc.identifier.citationDaniel Fritsch and Claude Ederer, Effect of epitaxial strain on the cation distribution in spinel ferrites CoFe(2)O(4) and NiFe(2)O(4): A density functional theory study, Applied Physics Letters, 99, 8, 2011en
dc.identifier.otherY
dc.identifier.urihttp://hdl.handle.net/2262/59503
dc.descriptionPUBLISHEDen
dc.description.abstractThe effect of epitaxial strain on the cation distribution in spinel ferrites CoFe(2)O(4) and NiFe(2)O(4) is investigated by GGA+U total energy calculations. We obtain a very strong (moderate) tendency for cation inversion in NiFe(2)O(4) (CoFe(2)O(4)), in agreement with experimental bulk studies. This preference for the inverse spinel structure is reduced by tensile epitaxial strain, which can lead to strong sensitivity of the cation distribution on specific growth conditions in thin films. Furthermore, we obtain significant energy differences between different cation arrangements with the same degree of inversion, providing further evidence for recently proposed short range B site order in NiFe(2)O(4).en
dc.description.sponsorshipThis work was supported by Science Foundation Ireland under Ref. SFI-07/YI2/I1051 and made use of computational facilities provided by the Trinity Centre for High Performance Computing (TCHPC) and the Irish Centre for High-End Computing (ICHEC).en
dc.language.isoenen
dc.publisherAmerican Institute of Physicsen
dc.relation.ispartofseriesApplied Physics Letters;
dc.relation.ispartofseries99;
dc.relation.ispartofseries8;
dc.rightsYen
dc.subjectAtomic, molecular and chemical physicsen
dc.subjectNANOSTRUCTURESen
dc.titleEffect of epitaxial strain on the cation distribution in spinel ferrites CoFe(2)O(4) and NiFe(2)O(4): A density functional theory studyen
dc.typeJournal Articleen
dc.contributor.sponsorScience Foundation Irelanden
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/edererc
dc.identifier.peoplefinderurlhttp://people.tcd.ie/fritschd
dc.identifier.rssinternalid74984
dc.contributor.sponsorGrantNumber07/YI2/I1051en
dc.identifier.rssurihttp://dx.doi.org/10.1063/1.3631676en


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