Polarization switching and microscopic domain evolution of ferrielectric phases in antiferroelectric
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) 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.