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dc.contributor.authorSalawu, Omotayo Akande
dc.contributor.authorBoulfrad, Samir
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2016-11-03T08:32:08Z
dc.date.available2016-11-03T08:32:08Z
dc.date.issued2016
dc.identifier.citationAkande SO, Boulfrad S, Schwingenschlögl U (2016) Intrinsic defect processes and O migration in PrBa(Co/Fe)2O5.5. J Mater Chem A 4: 3560–3564. Available: http://dx.doi.org/10.1039/c5ta06858d.
dc.identifier.issn2050-7488
dc.identifier.issn2050-7496
dc.identifier.doi10.1039/c5ta06858d
dc.identifier.urihttp://hdl.handle.net/10754/621558
dc.description.abstract© 2016 The Royal Society of Chemistry. New mixed ion-electron conductors are desired to lower the operating temperature of solid oxide fuel cells. The O Frenkel energy and migration of O ions in PrBa(Co/Fe)2O5.5 are studied for this purpose by density functional theory. The electronic structure and charge redistribution during defect formation are analyzed. We demonstrate that Co → Fe substitution strongly affects the formation of defects and consequently the O migration. The low O Frenkel energy points to a high concentration of O vacancies. The migration of the O ions shows a distinct anisotropy.
dc.description.sponsorshipFruitful discussions with S. Skinner and E. Traversa are gratefully acknowledged. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
dc.publisherRoyal Society of Chemistry (RSC)
dc.titleIntrinsic defect processes and O migration in PrBa(Co/Fe)2O5.5
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalJ. Mater. Chem. A
kaust.personSalawu, Omotayo Akande
kaust.personBoulfrad, Samir
kaust.personSchwingenschlögl, Udo


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