SymTopo: An automatic tool for calculating topological properties of nonmagnetic crystalline materials

Abstract

Topological materials have novel properties both in their bulk and boundaries, thereby attracting a wide interest in the theoretical and experimental communities. The recent development of the topological quantum chemistry and symmetrybased indicator theory in this field has significantly simplified the procedure for determining the topological properties of nonmagnetic crystalline materials. Accordingly, a large number of new topological materials have been found by scanning large crystal databases. This study provides details on the algorithm used in the Catalogue of Topological Electronic Materials. Moreover, based on the algorithm, we develop an automatic package named SymTopo, which calculates the symmetry representations of any given nonmagnetic crystalline material and predicts its topological properties. This package may facilitate the discovery of more topological materials in the future.