AI 中文总结
本研究提出基于Quantum ESPRESSO的自旋轨道溢出量计算方法，将其用于BaMg₂Bi₂的计算，结果与VASP数据接近，还考察了该方法对半金属的适用性限制。
AI 中文摘要
本工作描述了从晶体结构计算自旋轨道溢出量的方法。自旋轨道溢出量可衡量材料具有拓扑性质的可能性，也是Choudhary等人提出的机器学习分类器的参考量，该分类器用于预测溢出量是否超过指定阈值，而非直接计算其数值。完整计算流程被应用于绝缘化合物BaMg₂Bi₂，得到的溢出量为2.094，而已发表的VASP计算结果为2.075，二者差值为0.9%。该计算通过两次Quantum ESPRESSO（QE）计算完成，分别考虑和不考虑自旋轨道耦合，涉及相对论赝势的作用及后续波函数重叠分析，同时还考察了该计算流程对半金属的适用性限制。
英文摘要
This work describes the calculation of spin-orbit spillage from a crystal structure. Spin-orbit spillage provides a measure of the likelihood that a material has topological character. The spillage also provides the reference quantity for the machine-learning classifier of Choudhary et al., which predicts whether the spillage exceeds a specified threshold rather than the calculation of its numerical value directly. The complete computation workflow was applied to the insulating compound BaMg2Bi2, yielding a spillage of 2.094 compared with the published VASP spillage of 2.075, corresponding to a difference of 0.9%. The calculation is described in terms of two Quantum ESPRESSO (QE) calculations of spillage performed with and without spin-orbit coupling, the role of relativistic pseudopotentials, and the subsequent wavefunction-overlap analysis. The limitations of the same calculation procedure for semimetals are also examined.
Comments22 pages, 1 figure, 7 tables
