Boosting the discovery of 3D topological materials: mixing chemistry with physics via a two-step computational screening strategy

Abstract: Topological materials in crystal solids, including topological insulators (TIs), topological crystalline insulators (TCIs), topological Dirac semimetals (DSMs), topological Weyl semimetals (WSMs), topological Dirac or Weyl nodal line semimetals (NLSMs) and beyond, are mainly featured with topological, protected non-trivial surface states, and their bulk phases are insulators or semimetals with the proper presence of Dirac cones, Weyl nodes or Dirac nodal lines around the Fermi level. The author suggests a two-step computational screening strategy of 3D topological materials by mixing chemistry with physics with the considerations of fully filled bands and band inversion.