Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO3 and PbTiO3

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Oja, Riku
dc.contributor.author Johnston, Karen
dc.contributor.author Frantti, Johannes
dc.contributor.author Nieminen, Risto M.
dc.date.accessioned 2015-07-28T09:02:08Z
dc.date.available 2015-07-28T09:02:08Z
dc.date.issued 2008
dc.identifier.citation Oja, Riku & Johnston, Karen & Frantti, Johannes & Nieminen, Risto M. 2008. Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO3 and PbTiO3. Physical Review B. Volume 78, Issue 9. 094102/1-6. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.78.094102. en
dc.identifier.issn 1550-235X (electronic)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/17279
dc.description.abstract The phase transition behavior of PbTiO3 and BaTiO3 under (111) epitaxial strain is investigated using density-functional theory calculations. From tensile strains of +0.015 to compressive strains of −0.015, PbTiO3 undergoes phase transitions from C2 through two Cm phases and then to R3m. The total polarization is found to be almost independent of strain. For the same range of strains BaTiO3 undergoes phase transitions from a single Cm phase, through R3m and then to R3¯m. In this case the application of compressive strain inhibits and then completely suppresses the polarization on transition to the nonpolar R3¯m phase. en
dc.format.extent 094102/1-6
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society (APS) en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 78, Issue 9
dc.rights © 2008 American Physical Society (APS). This is the accepted version of the following article: Oja, Riku & Johnston, Karen & Frantti, Johannes & Nieminen, Risto M. 2008. Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO3 and PbTiO3. Physical Review B. Volume 78, Issue 9. 094102/1-6. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.78.094102, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.78.094102. en
dc.subject.other Physics en
dc.title Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO3 and PbTiO3 en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Physical Society (APS)
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword perovskites en
dc.subject.keyword ferroelectricity en
dc.subject.keyword epitaxial strain en
dc.subject.keyword barium titanate en
dc.subject.keyword lead titanate en
dc.identifier.urn URN:NBN:fi:aalto-201507283907
dc.type.dcmitype text en
dc.identifier.doi 10.1103/physrevb.78.094102
dc.type.version Final published version en


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