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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 nodalline semimetals (NLSMs) and beyond, are mainly featured with topological,protected non-trivial surface states, and their bulk phases are insulators orsemimetals with the proper presence of Dirac cones, Weyl nodes or Dirac nodallines around the Fermi level. The author suggests a two-step computationalscreening strategy of 3D topological materials by mixing chemistry with physicswith the considerations of fully filled bands and band inversion.

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