Mapping symmetry data to topological invariants in nonmagnetic materials

Zhida Song, Tiantian Zhang, Zhong Fang, Chen Fang

Published 2017-11-29Version 1

The study of spatial symmetries in solids, or the crystallographic space groups, had been accomplished during the last century, and had greatly improved our understanding of band structures of solids. Nowadays, the "symmetry data" of any band structure, i.e., the irreducible representations of all valence bands, can be readily extracted from standard numerical calculations based on first principles. On the other hand, the topological invariants, the defining quantities of topological materials, are in general considerably difficult to calculate ab initio. While topological materials promise robust and exotic physical properties both scientifically intriguing, and favorable for the designs of new quantum devices, their numerical prediction and discovery have been critically slowed down by the involved calculation of the invariants. To remove the hindrance to a fast and automated search for topological materials, we provide an explicit and exhaustive mapping from symmetry data to topological invariants for any gapped band structure in each one of the 230 space groups in the presence of time-reversal symmetry. With symmetry data at hand, finding topological invariants reduces to a simple search in the "dictionary" we provide.