English

Local symmetry groups for arbitrary wavevectors

Materials Science 2023-10-23 v1 Mathematical Physics Group Theory math.MP

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.

Keywords

Cite

@article{arxiv.2310.13568,
  title  = {Local symmetry groups for arbitrary wavevectors},
  author = {Emanuele Maggio and Andriy Smolyanyuk and Jan M. Tomczak},
  journal= {arXiv preprint arXiv:2310.13568},
  year   = {2023}
}

Comments

34 pages, 10 figures, 43 tables

R2 v1 2026-06-28T12:56:57.637Z