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dc.contributor.authorJiang, Bo
dc.contributor.authorSelbach, Sverre Magnus
dc.date.accessioned2017-08-31T12:19:48Z
dc.date.available2017-08-31T12:19:48Z
dc.date.created2017-08-28T16:29:27Z
dc.date.issued2017
dc.identifier.citationJournal of Solid State Chemistry. 2017, 250 75-82.nb_NO
dc.identifier.issn0022-4596
dc.identifier.urihttp://hdl.handle.net/11250/2452596
dc.description.abstractThe local and average structure of solid solutions of the multiferroic perovskite BiFeO3 is investigated by synchrotron X-ray diffraction (XRD) and electron density functional theory (DFT) calculations. The average experimental structure is determined by Rietveld refinement and the local structure by total scattering data analyzed in real space with the pair distribution function (PDF) method. With equal concentrations of La on the Bi site or Mn on the Fe site, La causes larger structural distortions than Mn. Structural models based on DFT relaxed geometry give an improved fit to experimental PDFs compared to models constrained by the space group symmetry. Berry phase calculations predict a higher ferroelectric polarization than the experimental literature values, reflecting that structural disorder is not captured in either average structure space group models or DFT calculations with artificial long range order imposed by periodic boundary conditions. Only by including point defects in a supercell, here Bi vacancies, can DFT calculations reproduce the literature results on the structure and ferroelectric polarization of Mn-substituted BiFeO3. The combination of local and average structure sensitive experimental methods with DFT calculations is useful for illuminating the structure-property-composition relationships in complex functional oxides with local structural distortions.
dc.language.isoengnb_NO
dc.publisherElseviernb_NO
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internasjonal*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/deed.no*
dc.titleLocal and average structure of Mn- and La-substituted BiFeO3nb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionacceptedVersionnb_NO
dc.source.pagenumber75-82nb_NO
dc.source.volume250nb_NO
dc.source.journalJournal of Solid State Chemistrynb_NO
dc.identifier.doi10.1016/j.jssc.2017.03.021
dc.identifier.cristin1489148
dc.relation.projectNotur/NorStore: NN9264Knb_NO
dc.relation.projectNorges forskningsråd: 228571nb_NO
dc.description.localcode© 2017 Elsevier Ltd. All rights reserved. This is the authors' accepted and refereed manuscript to the article. Locked until 27 March 2019 due to copyright restrictionsnb_NO
cristin.unitcode194,66,35,0
cristin.unitnameInstitutt for materialteknologi
cristin.ispublishedtrue
cristin.fulltextpostprint
cristin.qualitycode1


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Attribution-NonCommercial-NoDerivatives 4.0 Internasjonal
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