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<p>Hysteresis loop remains a central experimental signature for characterizing ferroelectric materials. It serves as a critical tool for determining intrinsic properties such as the coercive field, remanent polarization, and spontaneous polarization–parameters that are fundamental for evaluating energy storage efficiency and electrocaloric performance when coupled with thermal effects. Numerous predictive approaches have been proposed, ranging from fundamental to empirical and semi-empirical models. Remarkably, recent theoretical advances in quantum simulations offer a more efficient and physically grounded framework for modeling ferroelectric behavior at the atomistic scale. Notably, the concept of Berry polarization, within a finite electric field framework, enables a comprehensive and physically rigorous modeling of the bulk ground-state hysteresis loop. Building on this foundation, and following a detailed investigation of equilibrium elastic, dielectric, and piezoelectric properties through the lens of Wannier-based chemical bonding analysis for <InlineEquation ID="IEq1"> <EquationSource Format="TEX">\( \text {BaTiO}_3 \)</EquationSource> </InlineEquation>, the present work will turn to the assessment of hysteresis-loop methodology using <InlineEquation ID="IEq2"> <EquationSource Format="TEX">\( \text {PbTiO}_3 \)</EquationSource> </InlineEquation> and <InlineEquation ID="IEq3"> <EquationSource Format="TEX">\( \text {BaTiO}_3 \)</EquationSource> </InlineEquation> as prototypical ferroelectric systems. Furthermore, a strain-engineering study of the hysteresis loop in <InlineEquation ID="IEq4"> <EquationSource Format="TEX">\( \text {BaTiO}_3 \)</EquationSource> </InlineEquation> will be carried out as a practical application. Finally, we will complete our study by proposing a pertinent framework to parameterize the cubic-to-tetragonal phase transition, leveraging group-theoretical symmetry tools.</p>

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Hysteresis loop modeling using a finite electric field approach accessible via the berry polarization: insights and applications

  • 期刊论文

  • 发表日期：

    2026年7月21日

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  • Aimad Belboukhari,
  • Said El-Jallal,
  • Abderrahim Bakak,
  • My Abdelaziz Koumina,
  • EL Hassan Choukri,
  • Abderrahmane Elmelouky,
  • Daoud Mezzane,
  • Yaovi Gagou

摘要

Hysteresis loop remains a central experimental signature for characterizing ferroelectric materials. It serves as a critical tool for determining intrinsic properties such as the coercive field, remanent polarization, and spontaneous polarization–parameters that are fundamental for evaluating energy storage efficiency and electrocaloric performance when coupled with thermal effects. Numerous predictive approaches have been proposed, ranging from fundamental to empirical and semi-empirical models. Remarkably, recent theoretical advances in quantum simulations offer a more efficient and physically grounded framework for modeling ferroelectric behavior at the atomistic scale. Notably, the concept of Berry polarization, within a finite electric field framework, enables a comprehensive and physically rigorous modeling of the bulk ground-state hysteresis loop. Building on this foundation, and following a detailed investigation of equilibrium elastic, dielectric, and piezoelectric properties through the lens of Wannier-based chemical bonding analysis for \( \text {BaTiO}_3 \) , the present work will turn to the assessment of hysteresis-loop methodology using \( \text {PbTiO}_3 \) and \( \text {BaTiO}_3 \) as prototypical ferroelectric systems. Furthermore, a strain-engineering study of the hysteresis loop in \( \text {BaTiO}_3 \) will be carried out as a practical application. Finally, we will complete our study by proposing a pertinent framework to parameterize the cubic-to-tetragonal phase transition, leveraging group-theoretical symmetry tools.