2026-10-13T22:10:26Z https://www.scidb.cn/oai

10.57760/sciencedb.hjs.00722 2026-06-12T11:43:51Z

2026-06-12 Ultrafast Structural Dynamics Dataset for Photoexcitation-Induced Polarization Reversal in BaTiO3 doi:10.57760/sciencedb.hjs.00722 en With the growing application of ferroelectric materials in optoelectronic devices, nonvolatile information storage, and functional electronic systems, the polarization response and ultrafast structural dynamics of ferroelectrics under photoexcitation have attracted increasing attention. As a prototypical perovskite ferroelectric oxide, BaTiO₃ provides an ideal platform for exploring photoinduced polarization control, where electronic excitation, transient charge redistribution, ionic displacement, and polarization evolution are strongly coupled. However, existing data related to photoinduced ferroelectric dynamics are largely scattered across different studies, computational settings, and post-processing workflows. The lack of a unified data organization and standardized description framework limits their further use in mechanistic analysis, cross-system comparison, and data-driven modeling. To address this issue, we construct an ultrafast nonadiabatic dynamics dataset of BaTiO3 under different photoexcitation conditions based on real-time time-dependent density functional theory (rt-TDDFT) simulations. The dataset systematically records time-resolved electronic structures, electronic state occupations, atomic displacement trajectories, key structural order parameters, and polarization responses, and stores them in a standardized manner using a unified data format and metadata framework. Furthermore, this work systematically validates the data quality in terms of computational-parameter consistency, dynamical stability, and numerical accuracy, thereby ensuring the reliability, traceability, and reusability of the dataset. This dataset provides a high-quality benchmark for understanding electron-phonon coupling, transient potential-energy-surface reconstruction, and nonthermal phase-transition pathways in photoinduced ferroelectric polarization reversal. It also lays a data foundation for machine-learning-assisted prediction of ultrafast dynamics and the design of light-controlled ferroelectric functional devices.  BaTiO₃; Ferroelectric polarization reversal; Photoexcitation; Real-time time-dependent density functional theory; Ultrafast nonadiabatic dynamics; Structural dynamics dataset Li Zhenhui Su Xiao Wang Han Huaiping EMBARGO https://creativecommons.org/licenses/by-nc-sa/4.0/ dataset Science Data Bank