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Antiferroelectric-like Switching inside Ferroelastic Domain Walls.

Guangming Lu1, Gustau Catalan2,3, Ekhard K H Salje4

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|November 30, 2025
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Ferroelastic domain walls in perovskites can exhibit switchable polarization, contrary to previous assumptions. Molecular dynamics reveal that high electric fields enable this switching, offering new possibilities for ferroelastic material applications.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Solid State Chemistry

Background:

  • Ferroelastic materials possess switchable spontaneous strain and can be centrosymmetric.
  • Domain walls in ferroelastic materials are typically polar due to flexoelectricity, arising from strain gradients.
  • This flexoelectric polarization is generally not switchable by voltage, as it would require domain annihilation.

Purpose of the Study:

  • To investigate whether domain wall polarization in the archetypal ferroelastic perovskite CaTiO3 is switchable.
  • To determine if switchable polarization arises from biquadratic coupling or is constrained by unipolar flexoelectricity.
  • To explore the role of electric fields in manipulating domain wall properties and polarization.

Main Methods:

  • Utilized molecular dynamics calculations to simulate ferroelastic perovskite behavior under electric fields.
  • Analyzed the effects of high electric fields on octahedral tilts and domain wall characteristics.
  • Investigated polarization switching mechanisms and hysteresis loops.

Main Results:

  • High electric fields suppress octahedral tilts, broaden ferroelastic domain walls, and induce switchable polarization.
  • Switchable polarization occurs at a lower critical electric field within domain walls compared to the bulk.
  • Polarization switching exhibits an antiferroelectric-like behavior with a distinct double hysteresis loop.

Conclusions:

  • Domain wall polarization in ferroelastic perovskites can be switched, challenging the notion of unipolar flexoelectricity dominance.
  • The observed switching is facilitated by biquadratic coupling and is more accessible at domain walls.
  • The findings suggest potential for double-hysteresis switching in other ferroelastic perovskites, broadening their application scope.