Local symmetry groups for arbitrary wavevectors

Autor:	Maggio, Emanuele, Smolyanyuk, Andriy, Tomczak, Jan M.
Rok vydání:	2023
Předmět:	Condensed Matter - Materials Science Mathematical Physics Mathematics - Group Theory
Zdroj:	J. Phys. A: Math. Theor. 56 455307 (2023)
Druh dokumentu:	Working Paper
DOI:	10.1088/1751-8121/ad0011
Popis:	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. Comment: 34 pages, 10 figures, 43 tables
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2310.13568 Zobrazit plný text záznamu View this record from Arxiv