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arXiv · 2310.13568

Local symmetry groups for arbitrary wavevectors

Emanuele Maggio·Andriy Smolyanyuk·Jan M. Tomczak
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Abstract

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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Emanuele Maggio, Andriy Smolyanyuk, Jan M. Tomczak. 2023-10-20. Local symmetry groups for arbitrary wavevectors. https://doi.org/10.1088/1751-8121%2Fad0011

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