Electronic structure and O vacancy formation/migration in La0.825(Mg/Ca/Ba)0.125CoO3

Handle URI:
http://hdl.handle.net/10754/621544
Title:
Electronic structure and O vacancy formation/migration in La0.825(Mg/Ca/Ba)0.125CoO3
Authors:
Omotayo Akande, Salawu; Gan, Li-Yong; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
The effect of A-site hole doping (Mg2+, Ca2+ or Ba2+) on the electronic and magnetic properties as well as the O vacancy formation and migration in perovskite LaCoO3 is studied using first-principles calculations. All three dopants are found to facilitate O vacancy formation. Substitution of La3+ with Ba2+/Mg2+ yields the lowest O vacancy formation energy for low/intermediate spin Co, implying that not only the structure but also the spin state of Co is a key parameter. Only for low spin Co the ionic radius is correlated with the O migration barrier. Enhanced migration for intermediate spin Co is ascribed to the availability of additional space at the transition state. © CopyrightEPLA, 2016.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Omotayo Akande S, Gan L-Y, Schwingenschlögl U (2016) Electronic structure and O vacancy formation/migration in La0.825(Mg/Ca/Ba)0.125CoO3. EPL (Europhysics Letters) 114: 26001. Available: http://dx.doi.org/10.1209/0295-5075/114/26001.
Publisher:
IOP Publishing
Journal:
EPL (Europhysics Letters)
Issue Date:
5-May-2016
DOI:
10.1209/0295-5075/114/26001
Type:
Article
ISSN:
0295-5075; 1286-4854
Sponsors:
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorOmotayo Akande, Salawuen
dc.contributor.authorGan, Li-Yongen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2016-11-03T08:31:48Z-
dc.date.available2016-11-03T08:31:48Z-
dc.date.issued2016-05-05en
dc.identifier.citationOmotayo Akande S, Gan L-Y, Schwingenschlögl U (2016) Electronic structure and O vacancy formation/migration in La0.825(Mg/Ca/Ba)0.125CoO3. EPL (Europhysics Letters) 114: 26001. Available: http://dx.doi.org/10.1209/0295-5075/114/26001.en
dc.identifier.issn0295-5075en
dc.identifier.issn1286-4854en
dc.identifier.doi10.1209/0295-5075/114/26001en
dc.identifier.urihttp://hdl.handle.net/10754/621544-
dc.description.abstractThe effect of A-site hole doping (Mg2+, Ca2+ or Ba2+) on the electronic and magnetic properties as well as the O vacancy formation and migration in perovskite LaCoO3 is studied using first-principles calculations. All three dopants are found to facilitate O vacancy formation. Substitution of La3+ with Ba2+/Mg2+ yields the lowest O vacancy formation energy for low/intermediate spin Co, implying that not only the structure but also the spin state of Co is a key parameter. Only for low spin Co the ionic radius is correlated with the O migration barrier. Enhanced migration for intermediate spin Co is ascribed to the availability of additional space at the transition state. © CopyrightEPLA, 2016.en
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).en
dc.publisherIOP Publishingen
dc.titleElectronic structure and O vacancy formation/migration in La0.825(Mg/Ca/Ba)0.125CoO3en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalEPL (Europhysics Letters)en
dc.contributor.institutionKey Laboratory of Advanced Technology of Materials (Ministry Education), Superconductivity and New Energy R and D Center, Southwest Jiaotong University, Chengdu, Chinaen
kaust.authorOmotayo Akande, Salawuen
kaust.authorSchwingenschlögl, Udoen
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