Band structure diagram paths based on crystallography
Band structure diagram paths based on crystallography
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DOI：
10.1016/j.commatsci.2016.10.015
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发表时间：
2017-02-15
影响因子：
3.3
通讯作者：
Tanaka, Isao
中科院分区：
文献类型：
--
作者：
Hinuma, Yoyo;Pizzi, Giovanni;Tanaka, Isao
电子能带结构的系统和自动计算是计算驱动的高通量材料筛选的关键组成部分。一个算法，对于任何晶体，以获得一个独特的描述的晶体结构连同推荐的频带路径是必不可少的这项任务。电子能带结构典型地沿包括倒易空间中的表面的第一布里渊区内的路径沿着采样。倒易空间中的一些点具有比其他点更高的位置对称性和/或具有关于电子能带结构的更高的约束，因此可能比其他点更重要。这项工作分类倒易空间中的点，根据其对称性，并提供推荐的频带路径，覆盖所有特殊的波矢量（k矢量）点和线的必要和充分。倒易空间中的点被标记为与结晶学惯例不发生冲突。位于布里渊区面和边缘中心以及顶点的标记点的k矢量系数基于与晶体学惯例兼容的原始单元推导，包括具有轴比依赖坐标的那些。此外，我们在SeeK-path python代码中提供了算法的开源实现，允许研究人员以自动方式获得k向量系数和推荐的波段路径。最后，我们创建了一个免费的在线服务来计算和可视化第一个布里渊区，标记为k点并为任何晶体结构建议带路径，我们在http://www.materialscloud.org/tools/seekpath/上提供。(C)2016爱思唯尔B. V.保留所有权利。
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 visualize the first Brillouin zone, labeled k-points and suggested band paths for any crystal structure, that we made available at http://www.materialscloud.org/tools/seekpath/. (C) 2016 Elsevier B.V. All rights reserved.