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KTaO3 is an incipient ferroelectricIncipient ferroelectric with quantum fluctuations stabilizing the soft phonon mode at low temperaturesTemperature. The influence of external perturbationsPerturbation from strain, dopants, or stress can, however, be used to induce a ferroelectric state. A thermodynamicThermodynamics theory for KTaO3 based on the Landau-Ginzburg-Devonshire theory of ferroelectrics has not been established yet. In this study, we formulate a thermodynamicThermodynamics free energy densityDensity function for KTaO3 and use it to describe the thermodynamicsThermodynamics of KTaO3 single crystals and strained KTaO3 thin filmsThin films. Using the established Landau coefficients, the calculated electric field-induced polarization and dielectric constant show a good agreement with experimentally measured values. The stable ferroelectric phases in the analytically constructed temperatureTemperature-strain phase diagramPhase diagram are identified using the phase-field method. The thermodynamicThermodynamics model developed in this work for strained KTaO3 thin filmsThin films can not only be employed to guide their experimental synthesis and growth but also be utilized in the phase-field method to model domain morphologiesMorphologies.

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Thermodynamic Theory of Strained Thin Films of Incipient Ferroelectric KTaO3

  • 会议论文

  • 发表日期：

    2025年

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  • Utkarsh Saha,
  • Aiden Ross,
  • Long-Qing Chen

摘要

KTaO3 is an incipient ferroelectricIncipient ferroelectric with quantum fluctuations stabilizing the soft phonon mode at low temperaturesTemperature. The influence of external perturbationsPerturbation from strain, dopants, or stress can, however, be used to induce a ferroelectric state. A thermodynamicThermodynamics theory for KTaO3 based on the Landau-Ginzburg-Devonshire theory of ferroelectrics has not been established yet. In this study, we formulate a thermodynamicThermodynamics free energy densityDensity function for KTaO3 and use it to describe the thermodynamicsThermodynamics of KTaO3 single crystals and strained KTaO3 thin filmsThin films. Using the established Landau coefficients, the calculated electric field-induced polarization and dielectric constant show a good agreement with experimentally measured values. The stable ferroelectric phases in the analytically constructed temperatureTemperature-strain phase diagramPhase diagram are identified using the phase-field method. The thermodynamicThermodynamics model developed in this work for strained KTaO3 thin filmsThin films can not only be employed to guide their experimental synthesis and growth but also be utilized in the phase-field method to model domain morphologiesMorphologies.