Ferroelectric properties and topological polar textures of PbTiO 3 from a second-principles open-source interatomic potential

Bastogne, Louis; Ghosez, Philippe

doi:10.1103/xr23-x253

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Ferroelectric properties and topological polar textures of PbTiO 3 from a second-principles open-source interatomic potential

Bastogne, Louis; Ghosez, Philippe

2025 • In Physical Review. B, 112 (14)

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https://hdl.handle.net/2268/336712

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10.1103/xr23-x253

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Abstract :

[en] We report large-scale atomistic simulations of inhomogeneous polar textures in PbTiO 3 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 PbTiO 3 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.

Disciplines :

Physics

Author, co-author :

Bastogne, Louis ; Université de Liège - ULiège > Quantum Materials (Q-MAT)

Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Language :

English

Title :

Ferroelectric properties and topological polar textures of PbTiO 3 from a second-principles open-source interatomic potential

Publication date :

03 October 2025

Journal title :

Physical Review. B

ISSN :

2469-9950

eISSN :

2469-9969

Publisher :

American Physical Society (APS)

Volume :

112

Issue :

Peer reviewed :

Peer Reviewed verified by ORBi

Additional URL :

https://link.aps.org/article/10.1103/xr23-x253

Funders :

EU - European Union
F.R.S.-FNRS - Fonds de la Recherche Scientifique
Waalse Gewest

Funding text :

Horizon 2020 Framework Programme

Available on ORBi :

since 13 October 2025

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