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dc.contributor.authorEDERER, CLAUDE
dc.date.accessioned2009-07-07T14:58:31Z
dc.date.available2009-07-07T14:58:31Z
dc.date.issued2005
dc.date.submitted2005en
dc.identifier.citationNeaton, J.B., Ederer, C., Waghmare, U.V., Spaldin, N.A., Rabe, K.M. 'First-principles study of spontaneous polarization in multiferroic BiFeO3' in Physical Review B - Condensed Matter and Materials Physics, 71, (1), 2005, pp 014113-1 - 014113-8en
dc.identifier.otherY
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/31411
dc.descriptionPUBLISHEDen
dc.description.abstractThe ground-state structural and electronic properties of ferroelectric BiFeO3 are calculated using density functional theory within the local spin-density approximation (LSDA) and the LSDA + U method. The crystal structure is computed to be rhombohedral with space group R3c, and the electronic structure is found to be insulating and antiferromagnetic, both in excellent agreement with available experiments. A large ferroelectric polarization of 90-100 ?C/cm2 is predicted, consistent with the large atomic displacements in the ferroelectric phase and with recent experimental reports, but differing by an order of magnitude from early experiments. One possible explanation is that the latter may have suffered from large leakage currents. However, both past and contemporary measurements are shown to be consistent with the modern theory of polarization, suggesting that the range of reported polarizations may instead, correspond to distinct switching paths in structural space. Modern measurements on well-characterized bulk samples are required to confirm this interpretation.en
dc.description.sponsorshipWe thank M. H. Cohen, R. Ramesh, D. G. Schlom, and D. Vanderbilt for useful discussions. This work was supported by the National Science Foundation through Grant Nos. DMR-99-81193 sK.M.R.d, DMR-03-12407 sN.A.S.d, NSF-MRSEC Grants No. DMR-00-80008 sK.M.R.d, and No. DMR-00-80034 sC.E.d, and by the Office of Naval Research through Grant No. N00014-00-1-0261 sK.M.R.d.en
dc.format.extent014113-1en
dc.format.extent014113-8en
dc.format.extent121836 bytes
dc.format.mimetypeapplication/pdf
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.ispartofseriesPhysical Review B - Condensed Matter and Materials Physicsen
dc.relation.ispartofseries71en
dc.relation.ispartofseries1en
dc.rightsYen
dc.subjectPhysicsen
dc.titleFirst-principles study of spontaneous polarization in multiferroic BiFeO3en
dc.typeJournal Articleen
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/edererc
dc.identifier.rssurihttp://dx.doi.org/10.1103/PhysRevB.71.014113
dc.contributor.sponsorNational Science Foundation


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