| dc.contributor.author | EDERER, CLAUDE | |
| dc.date.accessioned | 2009-07-07T14:35:38Z | |
| dc.date.available | 2009-07-07T14:35:38Z | |
| dc.date.issued | 2006 | |
| dc.date.submitted | 2006 | en |
| dc.identifier.citation | Ederer, 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. 024102 | en |
| dc.identifier.other | Y | |
| dc.identifier.other | Y | en |
| dc.description | PUBLISHED | en |
| dc.description.abstract | We 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.sponsorship | This 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 discussions | en |
| dc.format.extent | art. no. 024102 | en |
| dc.format.extent | 397959 bytes | |
| dc.format.mimetype | application/pdf | |
| dc.language.iso | en | en |
| dc.publisher | American Physical Society | en |
| dc.relation.ispartofseries | Physical Review B - Condensed Matter and Materials Physics | en |
| dc.relation.ispartofseries | 72 | en |
| dc.relation.ispartofseries | 2 | en |
| dc.rights | Y | en |
| dc.subject | Physics | en |
| dc.title | Origin of ferroelectricity in the multiferroic barium fluorides BaM F4: A first principles study | en |
| dc.type | Journal Article | en |
| dc.type.supercollection | scholarly_publications | en |
| dc.type.supercollection | refereed_publications | en |
| dc.identifier.peoplefinderurl | http://people.tcd.ie/edererc | |
| dc.identifier.uri | http://hdl.handle.net/2262/31406 | |
