Journal article

Competition and cooperation between antiferrodistortive and ferroelectric instabilities in the model perovskite SrTiO3.

  • Aschauer U Materials Theory, ETH Zurich, Wolfgang-Pauli-Strasse 27, CH-8093 Zürich, Switzerland.
  • Spaldin NA
  • 2014-03-06
Published in:
  • Journal of physics. Condensed matter : an Institute of Physics journal. - 2014
English We use density functional theory to explore the interplay between octahedral rotations and ferroelectricity in the model compound SrTiO3. We find that over the experimentally relevant range octahedral rotations suppress ferroelectricity as is generally assumed in the literature. Somewhat surprisingly, we observe that at larger angles the previously weakened ferroelectric instability strengthens significantly. By analyzing geometry changes, energetics, force constants and charges, we explain the mechanisms behind this transition from competition to cooperation with increasing octahedral rotation angle.
Language
  • English
Open access status
green
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https://sonar.ch/global/documents/154978
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