The influence of Hubbard U parameters on the multi-scale properties of α-uranium

This data set provides the supplementary material for the paper: Xiangfei Yang†,*, Yun Zhang†,et al., The influence of Hubbard U parameters on the multi-scale properties of α-uranium. 2025. The strong electron correlation effects in uranium, primarily driven by its 5f electrons, pose a significant challenge for conventional density functional theory (DFT), often leading to inaccurate predictions of its electronic and structural properties. While the DFT+U method is established for insulating uranium compounds, its applicability and impact on metallic α-uranium remain ambiguous. This study systematically addresses this gap by investigating how the Hubbard U parameter modulates the multi-scale properties of α-uranium through first-principles calculations. Three key contributions are established: (1) definitive parameter benchmarks for metallic uranium simulations, (2) identification of stability thresholds for reliable modeling, and (3) elucidation of the mechanistic link between 5f electron correlation and macroscopic properties. These findings provide crucial guidance for computational materials design and performance optimization of metallic uranium materials.