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dc.contributor.authorEDERER, CLAUDE
dc.date.accessioned2011-11-25T11:10:21Z
dc.date.available2011-11-25T11:10:21Z
dc.date.issued2011
dc.date.submitted2011en
dc.identifier.citationGrunebohm, A, Ederer, C, Entel, P, First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2, PHYSICAL REVIEW B, 84, 13, 132105 , 2011en
dc.identifier.otherY
dc.identifier.urihttp://hdl.handle.net/2262/60943
dc.descriptionPUBLISHEDen
dc.description.abstractWe use first-principles density-functional theory to investigate the softening of polar phonon modes in rutile TiO(2) under tensile (110)-oriented strain. We show that the system becomes unstable against a ferroelectric distortion with polarization along (110) for experimentally accessible strain values. The resulting polarization, estimated from the Born effective charges, even exceeds the bulk polarization of BaTiO(3). Our calculations demonstrate the different strain dependence of polar modes polarized along (110) and (001) directions, and we discuss the possibility of strain engineering the polarization direction, and the resulting dielectric and piezoelectric response, in thin films of TiO(2) grown on suitable substrates.en
dc.description.sponsorshipThis work was supported by the Deutsche Forschungsgemeinschaft (Grant No. SFB 445) and by Science Foundation Ireland (Grant No. SFI-07/YI2/I1051).en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.ispartofseriesPHYSICAL REVIEW B;
dc.relation.ispartofseries84;
dc.relation.ispartofseries13, 132105;
dc.rightsYen
dc.subjectCondensed matter physicsen
dc.subjectThin filmsen
dc.titleFirst-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2en
dc.typeJournal Articleen
dc.contributor.sponsorScience Foundation Irelanden
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/edererc
dc.identifier.rssinternalid76015
dc.contributor.sponsorGrantNumber07/YI2/I1051en
dc.identifier.rssurihttp://dx.doi.org/10.1103/PhysRevB.84.132105en


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