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Angular compliance, not amplitude, governs the dielectric response of BaTiO3

Year: 2026

Type: preprint

Abstract: 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.

Source: arXiv (Cornell University)

DOI: 10.48550/arxiv.2609.07219

Authors: Sahashi, Ryotaro, Chen, Po-Yen, Mizoguchi, Teruyasu

Institutions: The University of Tokyo, Institute of Industrial Science, The University of Tokyo

Language: English

Topic: Ferroelectric and Piezoelectric Materials

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W7212066596

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