Ab initio determination of the structure of the ferroelectric phase of SrTi18O3
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Date
2011-02-02
Journal Title
Journal ISSN
Volume Title
Publisher
Australian Institute of Physics
Abstract
Strontium 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.
Description
Keywords
Ferromagnetic materials, Strontium titanates, Phase transformations, Lattice parameters, Raman spectroscopy, Phonons, Nuclear magnetic resonance, Isotopes
Citation
Bartkowiak, 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/