dc.contributor.author | EDERER, CLAUDE | |
dc.date.accessioned | 2010-07-12T15:53:55Z | |
dc.date.available | 2010-07-12T15:53:55Z | |
dc.date.issued | 2010 | |
dc.date.submitted | 2010 | en |
dc.identifier.citation | Hatt, AJ, Spaldin, NA, Ederer, C, Strain-induced isosymmetric phase transition in BiFeO3, PHYSICAL REVIEW B, 81, 5, 2010, 054109 | en |
dc.identifier.other | Y | |
dc.description | PUBLISHED | en |
dc.description.abstract | We calculate the effect of epitaxial strain on the structure and properties of multiferroic bismuth ferrite, BiFeO3, using first-principles density-functional theory. We investigate epitaxial strain corresponding to an (001)-oriented substrate and find that, while small strain causes only quantitative changes in behavior from the bulk material, compressive strains of greater than 4% induce an isosymmetric phase transition accompanied by a dramatic change in structure. In striking contrast to the bulk rhombohedral perovskite, the highly strained structure has a c/a ratio of similar to 1.3 and five-coordinated Fe atoms. We predict a rotation of polarization from [111] (bulk) to nearly [001], accompanied by an increase in magnitude of similar to 50%, and a suppression of the magnetic ordering temperature. Our calculations indicate critical strain values at which the two phases might be expected to coexist and shed light on recent experimental observation of a morphotropic phase boundary in strained BiFeO3. | en |
dc.description.sponsorship | NSF Awards No. DMR-0820404 and No. NIRT-0609377 (N. A. S. and A. J. H. ) and Science Foundation Ireland through Contract No. SFI-07/YI2/I1051 (C.E.) | en |
dc.format.extent | 054109 | en |
dc.language.iso | en | en |
dc.publisher | American Physical Society | en |
dc.relation.ispartofseries | PHYSICAL REVIEW B; | |
dc.relation.ispartofseries | 81; | |
dc.relation.ispartofseries | 5; | |
dc.rights | Y | en |
dc.subject | Physics | en |
dc.subject | POLARIZATION | en |
dc.title | Strain-induced isosymmetric phase transition in 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.rssinternalid | 67380 | |
dc.identifier.rssuri | http://link.aps.org/doi/10.1103/PhysRevB.81.054109 | en |
dc.contributor.sponsor | Science Foundation Ireland | en |
dc.identifier.uri | http://hdl.handle.net/2262/40254 | |