任意波向量的局部对称群

Emanuele Maggio, Andriy Smolyanyuk, Jan M Tomczak
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引用次数: 0

摘要

提出了一种确定三维布里渊区域中任意k点局部对称群的算法。首先,我们根据标准高对称性点(由通用分数坐标给出)可用的表格结果测试我们的实现。然后,为了展示我们的方法的一般适用性,我们产生了“非普遍高对称性”点的不可约表示,首先由Setyawan和Curtarolo [Comput]报道。板牙。科学通报,2012,(3):1 - 4。本方法可视为确定晶体拓扑材料中基本能带分解和对称强制约束的第一步。
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Local symmetry groups for arbitrary wavevectors
We present an algorithm for the determination of the local symmetry group for arbitrary k-points in 3D Brillouin zones. First, we test our implementation against tabulated results available for standard high-symmetry points (given by universal fractional coordinates). Then, to showcase the general applicability of our methodology, we produce the irreducible representations for the ``non-universal high-symmetry" points, first reported by Setyawan and Curtarolo [Comput. Mater. Sci. 49, 299 (2010)]. The present method can be regarded as a first step for the determination of elementary band decompositions and symmetry-enforced constraints in crystalline topological materials.
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