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<p>Quantitative description of finite-temperature properties of displacive ferroelectrics, and in particular the critical behavior, is of fundamental importance to both theory and device design, going beyond the Landau-Ginzburg approach, which requires known knowledge of critical behaviors and temperature-dependent parameter fitting. Here within quantum statistic description of polarization fluctuations, we develop a self-consistent, microscopically based computational framework for finite-temperature thermodynamics and phase transitions in displacive ferroelectrics. It enables one to use only the ground-state properties to predict the finite-temperature properties and in particular, the criticality of phase transitions of various displacive ferroelectrics.Its applications to the classical ferroelectric PbTiO<sub>3</sub>, quantum paraelectrics SrTiO<sub>3</sub> and KTaO<sub>3</sub>, and recently fabricatedferroelectric strained SrTiO<sub>3</sub>, demonstrate remarkable quantitative agreements with the experimentally measured dielectric/ferroelectric properties throughout the entire temperature ranges of the phases, including the critical behaviors of phase transitions. The proposed computational framework offers a tractable quantitative basis for bridging microscopic ground-state modeling and macroscopic device-level design in a broad range of ferroelectric systems under diverse thermodynamic and external conditions.</p>

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A self-consistent computational framework for displacive ferroelectrics from the condensed ground state

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月8日

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  • Fei Yang,
  • Long-Qing Chen

摘要

Quantitative description of finite-temperature properties of displacive ferroelectrics, and in particular the critical behavior, is of fundamental importance to both theory and device design, going beyond the Landau-Ginzburg approach, which requires known knowledge of critical behaviors and temperature-dependent parameter fitting. Here within quantum statistic description of polarization fluctuations, we develop a self-consistent, microscopically based computational framework for finite-temperature thermodynamics and phase transitions in displacive ferroelectrics. It enables one to use only the ground-state properties to predict the finite-temperature properties and in particular, the criticality of phase transitions of various displacive ferroelectrics.Its applications to the classical ferroelectric PbTiO3, quantum paraelectrics SrTiO3 and KTaO3, and recently fabricatedferroelectric strained SrTiO3, demonstrate remarkable quantitative agreements with the experimentally measured dielectric/ferroelectric properties throughout the entire temperature ranges of the phases, including the critical behaviors of phase transitions. The proposed computational framework offers a tractable quantitative basis for bridging microscopic ground-state modeling and macroscopic device-level design in a broad range of ferroelectric systems under diverse thermodynamic and external conditions.