Multiple structural transitions driven by spin-phonon couplings in a perovskite oxide

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Science Advances  30 Jun 2017:
Vol. 3, no. 6, e1700288
DOI: 10.1126/sciadv.1700288

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Spin-phonon interactions are central to many interesting phenomena, ranging from superconductivity to magnetoelectric effects. However, they are believed to have a negligible influence on the structural behavior of most materials. For example, magnetic perovskite oxides often undergo structural transitions accompanied by magnetic signatures whose minuteness suggests that the underlying spin-phonon couplings are largely irrelevant. We present an exception to this rule, showing that novel effects can occur as a consequence. Our first-principles calculations reveal that spin-phonon interactions are essential to reproduce the experimental observations on the phase diagram of magnetoelectric multiferroic BiCoO3. Moreover, we predict that, under compression, these couplings lead to an unprecedented temperature-driven double-reentrant sequence of ferroelectric transitions. We propose how to modify BiCoO3 via chemical doping to reproduce such marked effects under ambient conditions, thereby yielding useful multifunctionality.

  • Multiferroics
  • spin-phonon coupling
  • density functional theory
  • phase transitions

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