Ferroelectric Properties and Topological Polar Textures of PbTiO$_3$ from a Second-Principles Open-Source Interatomic Potential

TL;DR

This paper presents an open-source second-principles interatomic potential for PbTiO3, enabling large-scale simulations of ferroelectric properties and topological textures with high accuracy and computational efficiency.

Contribution

The authors develop and validate a novel open-source interatomic potential for PbTiO3 that accurately reproduces ferroelectric properties and topological textures, facilitating large-scale simulations.

Findings

Accurately reproduces domain wall dynamics.

Captures formation of topological textures.

Validated against density functional theory data.

Abstract

We introduce an open-source, fully atomistic second-principles interatomic potential for lead titanate (PbTiO3), a benchmark ferroelectric material known for its strong polarization and hightemperature phase transitions. While density functional theory excels at capturing atomic-scale behavior, it remains computationally prohibitive for large-scale simulations required to explore complex phenomena. Our model addresses this limitation by accurately reproducing key properties of PbTiO3, including domain wall dynamics and different topological textures formation, which are known as key features to next-generation memory and energy-efficient technologies. Validated against DFT data, the model remains predictive across a wide range of conditions. It offers an accessible and efficient framework for high-accuracy large-scale simulations, allowing deeper insights into PbTiO3 and its potential applications.