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