Ab initio determination of the structure of the ferroelectric phase of SrTi18O3

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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.accessioned2021-10-14T00:16:17Zen_AU
dc.date.available2021-10-14T00:16:17Zen_AU
dc.date.issued2011-02-02en_AU
dc.date.statistics2021-09-07en_AU
dc.description.abstractStrontium titanate (SrTi18O3) is known to display a quantum paraelectric behavior. Its dielectric constant saturates at low temperatures and does not increase with cooling due to quantum fluctuations present in the system. Only in 1999 Itoh et al [1] discovered that substituting regular 16O with the 18O isotope stabilizes the system and allows a transition into a ferroelectric phase below 23 K. The mechanism of the transition and the structure of the new phase have not been conclusively determined by experiment. The new phase displays ferroelectric properties and there are new peaks present in the Raman spectrum. However, diffraction experiments indicate that the structural distortion accompanying the transition is minimal, while Raman and NMR measurements provide evidence for both the order-disorder mechanism and the displacive mechanism to be an applicable explanation of the transition. We applied density functional theory calculations and lattice dynamics analysis to show that the paraelectric tetragonal phase of the regular SrTiO3 is inherently unstable. By distorting the structure along the direction of the soft mode present at the centre of the Brillouin zone we obtained an orthorhombic, ferroelectric structure of SrTiO3 which is energetically favourable over the paraelectric one. Lattice dynamics calculations show that our new structure is stable and the frequencies of the phonon modes present in it are in good agreement with the experimental values published so far.en_AU
dc.identifier.citationBartkowiak, M., Kearley, G. J., Yethiraj, M., & Mulders, A. M. (2011). Ab initio determination of the structure of the ferroelectric phase of SrTi18O3. Paper presented to the Australian and New Zealand Institutes of Physics 35th Annual Condensed Matter and Materials Meeting, Charles Sturt University, Wagga Wagga, NSW, 2nd - 4th February, 2011. Retrieved from: https://physics.org.au/wp-content/uploads/cmm/2011/en_AU
dc.identifier.conferenceenddate4 February 2011en_AU
dc.identifier.conferencenameAustralian and New Zealand Institutes of Physics 35th Annual Condensed Matter and Materials Meetingen_AU
dc.identifier.conferenceplaceWagga Wagga, NSWen_AU
dc.identifier.conferencestartdate2 February 2011en_AU
dc.identifier.isbn978-0-646-55969-8en_AU
dc.identifier.otherWP3en_AU
dc.identifier.urihttps://physics.org.au/wp-content/uploads/cmm/2011/en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/11954en_AU
dc.language.isoenen_AU
dc.publisherAustralian Institute of Physicsen_AU
dc.subjectFerromagnetic materialsen_AU
dc.subjectStrontium titanatesen_AU
dc.subjectPhase transformationsen_AU
dc.subjectLattice parametersen_AU
dc.subjectRaman spectroscopyen_AU
dc.subjectPhononsen_AU
dc.subjectNuclear magnetic resonanceen_AU
dc.subjectIsotopesen_AU
dc.titleAb initio determination of the structure of the ferroelectric phase of SrTi18O3en_AU
dc.typeConference Abstracten_AU
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