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dc.contributor.authorOmotayo Akande, Salawu
dc.contributor.authorChroneos, Alexander
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2017-05-09T12:54:46Z
dc.date.available2017-05-09T12:54:46Z
dc.date.issued2017
dc.identifier.citationOmotayo Akande S, Chroneos A, Schwingenschlögl U (2017) O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defects. Phys Chem Chem Phys. Available: http://dx.doi.org/10.1039/c7cp01942d.
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.doi10.1039/c7cp01942d
dc.identifier.urihttp://hdl.handle.net/10754/623443
dc.description.abstractIn search for materials for intermediate temperature solid oxide fuel cells, (Pr/Gd)BaCo2O5.5 is investigated by first principles calculations. Antisite defects are considered as they may modify the electronic and O diffusion properties but are rarely studied in double perovskite oxides. Octahedrally coordinated Co atoms are shown to realize intermediate and high spin states for PrBaCo2O5.5 and GdBaCo2O5.5, respectively, while pyramidally coordinated Co atoms always have high spin. It turns out that O vacancy formation is significantly easier in PrBaCo2O5.5 than in GdBaCo2O5.5, the difference in formation energy being hardly modified by antisite defects. While pyramidally coordinated Co atoms are not affected, we show that the presence of antisite defects causes parts of the octahedrally coordinated Co atoms to switch from intermediate to high spin.
dc.description.sponsorshipThe 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.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C7CP01942D#!divAbstract
dc.titleO vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defects
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.journalPhys. Chem. Chem. Phys.
dc.contributor.institutionDepartment of Materials, Imperial College, London SW7 2AZ, UK and Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK.
kaust.personOmotayo Akande, Salawu
kaust.personSchwingenschlögl, Udo


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