Symmetry of ferroelectric phase of SrTi18O3 determined by ab initio calculations

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dc.contributor.authorBartkowiak, Men_AU
dc.contributor.authorKearley, GJen_AU
dc.contributor.authorYethiraj, Men_AU
dc.contributor.authorMulders, AMen_AU
dc.date.accessioned2011-03-07T23:37:43Zen_AU
dc.date.available2011-03-07T23:37:43Zen_AU
dc.date.issued2011-02-11en_AU
dc.date.statistics2011-02-11en_AU
dc.description.abstractSubstitution of more than 33% of the naturally abundant 16O in strontium titanate SrTiO3 by 18O causes the system to become ferroelectric at low temperatures. The ferroelectricity has been observed via susceptibility measurements, but to date the details of the ferroelectric phase and the phase transition are unclear. Using ab initio density functional theory and lattice-dynamics calculations, we find that the stable structure of the ferroelectric phase is orthorhombic with Ima2 symmetry. The Ima2 point group is noncentrosymmetric and the proposed structure exhibits an electric dipole moment of (0.57 0 0) eÅ. The Ima2 symmetry is consistent with the limited structural details that are reported using neutron diffraction and Raman spectroscopy. © 2011, American Physical Societyen_AU
dc.identifier.articlenumber64102en_AU
dc.identifier.citationBartkowiak, M., Kearley, G. J., Yethiraj, M., & Mulders, A. M. (2011). Symmetry of ferroelectric phase of SrTi18O3 determined by ab initio calculations. Physical Review B, 83(6), 064102. doi:10.1103/PhysRevB.83.064102en_AU
dc.identifier.govdoc3279en_AU
dc.identifier.issn1098-0121en_AU
dc.identifier.issue6en_AU
dc.identifier.journaltitlePhysical Review Ben_AU
dc.identifier.urihttp://dx.doi.org/10.1103/PhysRevB.83.064102en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/3121en_AU
dc.identifier.volume83en_AU
dc.language.isoenen_AU
dc.publisherAmerican Physical Societyen_AU
dc.subjectFerroelectric materialsen_AU
dc.subjectStrontium titanatesen_AU
dc.subjectPhase transformationsen_AU
dc.subjectLattice parametersen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectRaman spectroscopyen_AU
dc.titleSymmetry of ferroelectric phase of SrTi18O3 determined by ab initio calculationsen_AU
dc.typeJournal Articleen_AU
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