dc.contributor.author | EDERER, CLAUDE | |
dc.date.accessioned | 2009-07-07T14:58:31Z | |
dc.date.available | 2009-07-07T14:58:31Z | |
dc.date.issued | 2005 | |
dc.date.submitted | 2005 | en |
dc.identifier.citation | Neaton, 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 - 014113-8 | en |
dc.identifier.other | Y | |
dc.identifier.other | Y | en |
dc.description | PUBLISHED | en |
dc.description.abstract | The 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.sponsorship | We 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.extent | 014113-1 | en |
dc.format.extent | 014113-8 | en |
dc.format.extent | 121836 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 | 71 | en |
dc.relation.ispartofseries | 1 | en |
dc.rights | Y | en |
dc.subject | Physics | en |
dc.title | First-principles study of spontaneous polarization in multiferroic BiFeO3 | 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.rssuri | http://dx.doi.org/10.1103/PhysRevB.71.014113 | |
dc.contributor.sponsor | National Science Foundation | |
dc.identifier.uri | http://hdl.handle.net/2262/31411 | |