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dc.contributor.authorWang, Hao
dc.contributor.authorChroneos, Alexander
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2014-04-13T14:40:43Z
dc.date.available2014-04-13T14:40:43Z
dc.date.issued2013-06-13
dc.identifier.citationWang H, Chroneos A, Schwingenschlögl U (2013) Impact of doping on the ionic conductivity of ceria: A comprehensive model. The Journal of Chemical Physics 138: 224705. doi:10.1063/1.4809986.
dc.identifier.issn00219606
dc.identifier.pmid23781813
dc.identifier.doi10.1063/1.4809986
dc.identifier.urihttp://hdl.handle.net/10754/315805
dc.description.abstractDoped ceria is considered as an electrolyte for solid oxide fuel cell applications. The introduction of dopants in the ceria lattice will affect its electronic structure and, in turn, its ionic conductivity. Simulation of these issues using density functional theory becomes complicated by the random distribution of the constituent atoms. Here we use the generalized gradient approximation with on-site Coulomb interaction in conjunction with the special quasirandom structures method to investigate 18.75% and 25% Y, Gd, Sm, Pr, and La doped ceria. The calculated lattice constants and O migration energies allow us to explain the behavior of the conductivity as obtained in experiments.
dc.language.isoen
dc.publisherAIP Publishing
dc.relation.urlhttp://scitation.aip.org/content/aip/journal/jcp/138/22/10.1063/1.4809986
dc.rightsArchived with thanks to The Journal of Chemical Physics
dc.titleImpact of doping on the ionic conductivity of ceria: A comprehensive model
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.identifier.journalThe Journal of Chemical Physics
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionDepartment of Materials, Imperial College London, London SW7 2BP, United Kingdom
dc.contributor.institutionMaterials Engineering, Open University, Milton Keynes MK7 6AA, United Kingdom
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personWang, Hao
kaust.personSchwingenschlögl, Udo
refterms.dateFOA2018-06-14T04:17:21Z


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