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dc.contributor.authorFreeman, Colin L.
dc.contributor.authorDawson, James A.
dc.contributor.authorChen, Hung-Ru
dc.contributor.authorBen, Liubin
dc.contributor.authorHarding, John H.
dc.contributor.authorMorrison, Finlay D.
dc.contributor.authorSinclair, Derek C.
dc.contributor.authorWest, Anthony R.
dc.date.accessioned2022-02-15T12:30:02Z
dc.date.available2022-02-15T12:30:02Z
dc.date.issued2013-08-12
dc.identifier49271428
dc.identifier69733169-45bc-438c-815c-724697d6e46c
dc.identifier84881521801
dc.identifier.citationFreeman , C L , Dawson , J A , Chen , H-R , Ben , L , Harding , J H , Morrison , F D , Sinclair , D C & West , A R 2013 , ' Energetics of donor-doping, metal vacancies, and oxygen-loss in A-site Rare-Earth-doped BaTiO 3 ' , Advanced Functional Materials , vol. 23 , no. 31 , pp. 3925-3928 . https://doi.org/10.1002/adfm.201203147en
dc.identifier.issn1616-301X
dc.identifier.otherORCID: /0000-0002-2813-3142/work/48131893
dc.identifier.urihttps://hdl.handle.net/10023/24880
dc.description.abstractThe energetics of La-doping in BaTiO3 are reported for both (electronic) donor-doping with the creation of Ti3+ cations and ionic doping with the creation of Ti vacancies. The experiments (for samples prepared in air) and simulations demonstrate that ionic doping is the preferred mechanism for all concentrations of La-doping. The apparent disagreement with electrical conduction of these ionic doped samples is explained by subsequent oxygen-loss, which leads to the creation of Ti3+ cations. Simulations show that oxygen-loss is much more favorable in the ionic-doped system than undoped BaTiO3 due to the unique local structure created around the defect site. These findings resolve the so-called “donor-doping” anomaly in BaTiO3 and explain the source of semiconductivity in positive temperature coefficient of resistance (PTCR) BaTiO3 thermistors.
dc.format.extent4
dc.format.extent430653
dc.language.isoeng
dc.relation.ispartofAdvanced Functional Materialsen
dc.subjectDopingen
dc.subjectSemiconductorsen
dc.subjectElectroceramicsen
dc.subjectComputer simulationsen
dc.subjectQD Chemistryen
dc.subject.lccQDen
dc.titleEnergetics of donor-doping, metal vacancies, and oxygen-loss in A-site Rare-Earth-doped BaTiO3en
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.identifier.doi10.1002/adfm.201203147
dc.description.statusPeer revieweden
dc.date.embargoedUntil2014-03-06


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