Topological insulators vs. topological Dirac semimetals in honeycomb compounds

TL;DR

This study classifies topological insulators and Dirac semimetals in honeycomb compounds based on chemical composition, identifying new materials and establishing rules for their design and stability.

Contribution

It provides a comprehensive chemical classification of topological phases in honeycomb ABX compounds and reveals compositional regularities for their identification.

Findings

160 new topological insulators identified

96 topological Dirac semimetals discovered

Chemical regularities predict phase based on B atom groups

Abstract

Intriguing physical property of materials stems from their chemical constituent whereas the connection between them is often not clear. Here, we uncover a general chemical classification for the two quantum phases in the honeycomb ABX structure--topological insulator (TI) and topological Dirac semimetal (TDSM). First, we find among the 816 (existing as well as hypothetical) calculated compounds, 160 TI's (none were noted before), 96 TDSM's, 282 normal insulators (NI's), and 278 metals. Second, based on this classification, we have distilled a simple chemical regularity based on compound formulae for the selectivity between TI and TDSM: The ABX compounds that are TDSM have B atoms (part of the BX honeycomb layers) that come from the Periodic Table columns XI (Cu, Ag, Au) or XII (Zn, Cd, Hg), or Mg (group II), whereas the ABX compounds whose B atoms come from columns I (Li, Na, K, Rb, Cs) or II (Ca, Sr, Ba) are TI's. Third, focusing on the ABX Bismide compounds that are thermodynamically stable, we find a structural motif that delivers topological insulation and stability at the same time. This study opens the way to simultaneously design new topological materials based on the compositional rules indicated here.