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dc.creatorWu, X
dc.creatorRabe, KM
dc.creatorVanderbilt, D
dc.date.accessioned2021-02-07T17:28:19Z
dc.date.available2021-02-07T17:28:19Z
dc.date.issued2011-01-24
dc.identifier.issn1098-0121
dc.identifier.issn1550-235X
dc.identifier.doihttp://dx.doi.org/10.34944/dspace/6027
dc.identifier.urihttp://hdl.handle.net/20.500.12613/6045
dc.description.abstractWe carry out first-principles calculations for CaTiO3/BaTiO 3superlattices with epitaxial strain corresponding to growth on a SrTiO3 substrate, and consider octahedral rotations as well as ferroelectric distortions. The calculations are done as a function of electric displacement field, and both a macroscopic and a local electrostatic analysis are carried out. We find that strong octahedral rotations occur for TiO 6 octahedra sandwiched between CaO layers on both sides, but are strongly suppressed if either neighboring layer is a BaO layer. Due to the resulting enhancement of the ferroelectric instability in these octahedra, we find that overall the ferroelectric instability of the superlattice is enhanced by the interface. Thus, short-period superlattices in this system have a larger ferroelectric polarization than longer-period ones of the same average composition, contrary to the expected trend. © 2011 American Physical Society.
dc.format.extent020104-
dc.language.isoen
dc.relation.haspartPhysical Review B - Condensed Matter and Materials Physics
dc.relation.isreferencedbyAmerican Physical Society (APS)
dc.subjectcond-mat.mtrl-sci
dc.subjectcond-mat.mtrl-sci
dc.titleInterfacial enhancement of ferroelectricity in CaTiO<inf>3</inf>/BaTiO <inf>3</inf> superlattices
dc.typeArticle
dc.type.genreJournal Article
dc.relation.doi10.1103/PhysRevB.83.020104
dc.ada.noteFor Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.edu
dc.date.updated2021-02-07T17:28:16Z
refterms.dateFOA2021-02-07T17:28:20Z


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