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    Polarization switching and microscopic domain evolution of ferrielectric phases in antiferroelectric PbZrO3

    Jian Yuan1,4, Junyi Yang1, Yuchong Kang1, Shunwei Yao1,4, Dongyang Liu1, Si Shen2,*, and Huashan Li1,3,4,†

    • *Contact author: 32188@sdju.edu.cn
    • †Contact author: lihsh25@mail.sysu.edu.cn

    Phys. Rev. B 114, 144102 – Published 3 September, 2026

    DOI: https://doi.org/10.1103/f64l-fcnk

    Abstract

    Domain-wall-induced ferroic phases offer an emerging platform for reconfigurable nanoelectronics, yet their microscopic formation mechanisms and switching kinetics remain poorly understood. Here, combining machine-learning interatomic potentials with large-scale molecular dynamics simulations, we reveal that ferrielectric (FiE) phases can spontaneously emerge and grow extensively within antiferroelectric (AFE) PbZrO3 under modest biaxial compression. The AFE–FiE transition is driven by an entropy-dominated stabilization of the FiE structure and is enabled by an exceptionally low transformation barrier that collapses under strain. We further show that FiE domains exhibit polarization reversal via dipole flipping-assisted domain reshaping, featuring a small activation barrier and a robust P–E hysteresis response. These results establish the microscopic origin, energetic hierarchy, and switching pathways of DW-induced FiE phases, open an opportunity for their applications in high-speed, low-power domain-boundary-based nanoelectronic devices.

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