Topological Insulators versus Topological Dirac Semimetals in Honeycomb Compounds

Zhang, Xiuwen; Liu, Qihang; Xu, Qiunan; Dai, Xi; Zunger, Alex

doi:10.1021/jacs.8b06652

Topological Insulators versus Topological Dirac Semimetals in Honeycomb Compounds

Journal Article · Wed Sep 26 00:00:00 EDT 2018 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.8b06652· OSTI ID:1992766

^[1]; ^[2]; Xu, Qiunan ^[3]; Dai, Xi ^[4]; Zunger, Alex ^[5]

Shenzhen University, Guangdong (China); University of Colorado, Boulder, CO (United States); Renewable and Sustainable Energy Institute, University of Colorado, Boulder
University of Colorado, Boulder, CO (United States); Southern University of Science and Technology, Shenzhen (China)
Chinese Academy of Sciences (CAS), Beijing (China)
The Hong Kong University of Science and Technology, Clear Water Bay (Hong Kong)
University of Colorado, Boulder, CO (United States)

Intriguing physical properties of materials stem from their chemical constituents, 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 TIs (none were noted before), 96 TDSMs, 282 normal insulators (NIs), and 278 metals. Second, based on this classification, we have distilled a simple chemical regularity based on compound formulas 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 at-oms come from columns I (Li, Na, K, Rb, Cs) or II (Ca, Sr, Ba) are TIs. 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. Furthermore, this study opens the way to simultaneously design new topological materials based on the compositional rules indicated here.

View Accepted Manuscript (DOE)

Research Organization:: University of Colorado, Boulder, CO (United States)

Sponsoring Organization:: National Key R&D Program of China; National Natural Science Foundations of China; Shenzhen Science and Technology Innovation Commission; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0010467

OSTI ID:: 1992766

Alternate ID(s):: OSTI ID: 1543725

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 42 Vol. 140; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Topological Insulators versus Topological Dirac Semimetals in Honeycomb Compounds

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