BaTiO3中有有限温度介电响应的原子起源与应变调控
Atomistic Origin and Strain Control of the Finite-Temperature Dielectric Response in BaTiO3
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中文总结 AI 辅助
通过电场耦合分子动力学与机器学习力场，揭示BaTiO3介电响应由局域Ti-O偏心角重分布控制，并建立温度与应变下统一的取向描述符关系。
中文摘要 AI 辅助
BaTiO3（BTO）的介电响应随温度变化显著，但其局域原子起源仍不清楚。利用电场耦合分子动力学与机器学习力场，我们表明介电常数追踪的是场致局域Ti-O偏心角重分布，而非其幅度或平均极角。温度和双轴应变以不同方式改变局域结构，但两种响应均遵循与同一取向描述符的共性关系，为软模行为提供了实空间对应。
英文摘要
Soft-mode theory specifies a frequency, not what a local polar unit does. What real-space motion underlies the dielectric response of BaTiO3 therefore remains unclear. Using electric-field-induced molecular dynamics with a machine-learning force field, we show that the permittivity tracks the field-induced angular redistribution of local Ti-O off-centering, not its magnitude. Temperature and biaxial strain modify the local structure through different microscopic routes, yet both dielectric responses collapse onto a common relation with the same orientational descriptor, providing a real-space counterpart to soft-mode behavior.
发表机构
- The University of Tokyo（东京大学）
机构由 AI 辅助整理，请以论文原文为准。
