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

TL;DR

This paper proposes a two-step computational screening method that combines chemical and physical considerations to efficiently identify 3D topological materials with desirable electronic properties.

Contribution

It introduces a novel two-step screening strategy integrating chemistry and physics for discovering topological materials.

Findings

Effective identification of candidate topological materials

Enhanced screening efficiency over traditional methods

Potential to accelerate materials discovery

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.