O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defects

Handle URI:
http://hdl.handle.net/10754/623443
Title:
O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defects
Authors:
Omotayo Akande, Salawu; Chroneos, Alexander; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
In 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Omotayo 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.
Publisher:
Royal Society of Chemistry (RSC)
Journal:
Phys. Chem. Chem. Phys.
Issue Date:
20-Apr-2017
DOI:
10.1039/c7cp01942d
Type:
Article
ISSN:
1463-9076; 1463-9084
Sponsors:
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
Additional Links:
http://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C7CP01942D#!divAbstract
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorOmotayo Akande, Salawuen
dc.contributor.authorChroneos, Alexanderen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2017-05-09T12:54:46Z-
dc.date.available2017-05-09T12:54:46Z-
dc.date.issued2017-04-20en
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.en
dc.identifier.issn1463-9076en
dc.identifier.issn1463-9084en
dc.identifier.doi10.1039/c7cp01942den
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.en
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C7CP01942D#!divAbstracten
dc.titleO vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defectsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalPhys. Chem. Chem. Phys.en
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.en
kaust.authorOmotayo Akande, Salawuen
kaust.authorSchwingenschlögl, Udoen
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