Accurate PAW datasets for BaFe2As2

本研究构建了用于BaFe2As2的高质量投影增广波（PAW）数据集，该数据集通过精确选择参数和包含更多半核心轨道作为价电子来实现。数据集主要用于研究不同结构优化水平和交换相关功能选择对BaFe2As2电子和磁性结构的影响。通过与现有全势线性增广平面波计算结果的比较，验证了数据集的准确性。此外，数据集还被用于研究BaFe2As2表面的Ba原子扩散过程，揭示了Ba原子在As终止的II型表面上的稳定吸附位点和扩散能垒。

This study presents a high-quality Projector Augmented-Wave (PAW) dataset for BaFe2As2, which is developed through precise parameter selection and incorporation of additional semi-core orbitals as valence electrons. This dataset is primarily utilized to investigate the effects of different structure optimization levels and exchange-correlation functional selections on the electronic and magnetic structures of BaFe2As2. The accuracy of the dataset is validated via comparison with the results of existing full-potential linearized augmented plane-wave (FP-LAPW) calculations. Additionally, this dataset has also been employed to study the Ba atom diffusion process on the surface of BaFe2As2, revealing the stable adsorption sites and diffusion energy barriers of Ba atoms on the As-terminated type II surface.