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Please use this identifier to cite or link to this item: http://apo.ansto.gov.au/dspace/handle/10238/3121

Title: Symmetry of ferroelectric phase of SrTi18O3 determined by ab initio calculations.
Authors: Bartkowiak, M
Kearley, GJ
Yethiraj, M
Mulders, AM
Keywords: Ferroelectric Materials
Strontium Titanates
Phase Transformations
Lattice Parameters
Neutron Diffraction
Raman Spectroscopy
Issue Date: 11-Feb-2011
Publisher: American Physical Society
Citation: Bartkowiak, 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.
Abstract: Substitution 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 Society
URI: http://dx.doi.org/10.1103/PhysRevB.83.064102
http://apo.ansto.gov.au/dspace/handle/10238/3121
ISSN: 1098-0121
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