基于晶体学的能带结构图路径
Band structure diagram paths based on crystallography
AI总结：
本文按晶体学对称性分类倒易空间特殊k点，给出覆盖所有必要点线的标准化能带路径，并通过开源 SeeK-path 与在线服务实现任意晶体的自动计算和可视化。
摘要：
电子能带结构的系统化、自动计算是计算驱动的高通量材料筛选的关键组成部分。对于这项任务而言，需要一种适用于任意晶体、能够导出晶体结构唯一描述并给出推荐能带路径的算法。电子能带结构通常沿倒易空间中第一布里渊区（包括其表面）内的一条路径进行采样。倒易空间中的某些点相对于电子能带结构具有更高的位点对称性和/或更高的约束，因此可能比其他点更重要。本工作根据对称性对倒易空间中的点进行分类，并提供推荐的能带路径，这些路径必要且充分地覆盖所有特殊波矢（k矢量）点和线。倒易空间中的点采用与晶体学惯例不冲突的方式进行标记。已标记点的k矢量系数位于布里渊区的面心、边心以及顶点，其推导基于与晶体学惯例兼容的原胞，包括那些坐标依赖于轴比的点。此外，我们在 SeeK-path python 代码中提供了这些算法的开源实现，使研究人员能够以自动化方式获取k矢量系数和推荐能带路径。最后，我们创建了一项免费在线服务，用于计算并可视化任意晶体结构的布里渊区、已标记k点以及建议的能带路径，服务地址为 http://www.materialscloud.org/tools/seekpath/ 。
英文摘要：
Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal structure together with a recommended band path is indispensable for this task. The electronic band structure is typically sampled along a path within the first Brillouin zone including the surface in reciprocal space. Some points in reciprocal space have higher site symmetries and/or have higher constraints than other points regarding the electronic band structure and therefore are likely to be more important than other points. This work categorizes points in reciprocal space according to their symmetry and provides recommended band paths that cover all special wavevector (k-vector) points and lines necessarily and sufficiently. Points in reciprocal space are labeled such that there is no conflict with the crystallographic convention. The k-vector coefficients of labeled points, which are located at Brillouin zone face and edge centers as well as vertices, are derived based on a primitive cell compatible with the crystallographic convention, including those with axial ratio-dependent coordinates. Furthermore, we provide an open-source implementation of the algorithms within our SeeK-path python code, to allow researchers to obtain k-vector coefficients and recommended band paths in an automated fashion. Finally, we created a free online service to compute and visualise Brillouin Zone, labeled k-points and suggested band paths for any crystal structure, that we made available at http://www.materialscloud.org/tools/seekpath/ .
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
