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    Ferroelectric properties and topological polar textures of PbTiO3 from a second-principles open-source interatomic potential

    Louis Bastogne* and Philippe Ghosez†

    • *Contact author: louis.bastogne@uliege.be
    • †Contact author: philippe.ghosez@uliege.be

    Phys. Rev. B 112, 144101 – Published 3 October, 2025

    DOI: https://doi.org/10.1103/xr23-x253

    Abstract

    We report large-scale atomistic simulations of inhomogeneous polar textures in PbTiO3 using a recently developed open-source second-principles effective interatomic potential. The model is meticulously validated against density functional theory, reproducing structural, energetic, and dynamical properties, which ensures predictive reliability beyond the training set. Building on this foundation, we uncover and characterize a rich variety of polar configurations, including Bloch-type domain-wall transition, Ising lines, skyrmions, skyrmioniums, target skyrmions, skyrmion bags in free bulk, as well as antiskyrmions, merons, and antimerons under biaxial tensile strain. These results broaden the known landscape of ferroelectric topologies and highlight PbTiO3 as a versatile host for emergent polar textures with potential applications in functional devices. The open-source model provides the community with a robust and efficient tool for exploring complex ferroelectric phenomena at large scales.

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