Comprehensive search for topological materials using symmetry indicators

Abstract

Topological materials have attracted much attention in the past decade. While several theoret- ically proposed topological materials have been experimentally confirmed, extensive experimental exploration of topological properties as well as applications in realistic devices have been held back due to the lack of excellent topological materials in which interference from trivial Fermi surface states are minimized. Here we tackle this problem by applying our recently developed method of symmetry indicators to all non-magnetic compounds in the 230 space groups. An exhaustive database search reveals thousands of topological materials candidates. Of these, we highlight the excellent candidates, the 241 topological insulators and 142 topological crystalline insulators which have either noticeable full band gap or a considerable direct gap together with small trivial Fermi pockets. We also give a list of 692 topological semimetals with the band crossing points located near the Fermi level. All predictions obtained through standard generalized gradient approximation calculations were cross-checked with the modified Becke-Johnson potential calculations, appropriate for narrow gap materials. These newly found topological materials candidates open wide possibilities for realizing the promise of topological materials in next-generation electronic devices.