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dc.contributor.authorEDERER, CLAUDE
dc.date.accessioned2009-07-07T14:35:38Z
dc.date.available2009-07-07T14:35:38Z
dc.date.issued2006
dc.date.submitted2006en
dc.identifier.citationEderer, C., Spaldin, N.A., `Origin of ferroelectricity in the multiferroic barium fluorides BaM F4: A first principles study? in Physical Review B - Condensed Matter and Materials Physics, 72, (2), 2006, no. 024102en
dc.identifier.otherY
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/31406
dc.descriptionPUBLISHEDen
dc.description.abstractWe present a first-principles study of the series of multiferroic barium fluorides with the composition BaM F4, where M is Mn, Fe, Co, or Ni. We discuss trends in the structural, electronic, and magnetic properties, and we show that the ferroelectricity in these systems results from the freezing in of a single unstable polar phonon mode. In contrast to the case of the standard perovskite ferroelectrics, this structural distortion is not accompanied by charge transfer between cations and anions. Thus, the ferroelectric instability in the multiferroic barium fluorides arises solely due to size effects and the special geometrical constraints of the underlying crystal structure.en
dc.description.sponsorshipThis work was supported by the NSF?s Chemical Bonding Centers program Grant No. CHE-0434567 and made use of the central facilities provided by the NSF-MRSEC Grant No. DMR05-20415. The authors thank Craig J. Fennie and J. F. Scott for valuable discussionsen
dc.format.extentart. no. 024102en
dc.format.extent397959 bytes
dc.format.mimetypeapplication/pdf
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.ispartofseriesPhysical Review B - Condensed Matter and Materials Physicsen
dc.relation.ispartofseries72en
dc.relation.ispartofseries2en
dc.rightsYen
dc.subjectPhysicsen
dc.titleOrigin of ferroelectricity in the multiferroic barium fluorides BaM F4: A first principles studyen
dc.typeJournal Articleen
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/edererc


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