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Title: Topological materials discovery using electron filling constraints

Abstract

Nodal semimetals are classes of topological materials that have nodal-point or nodal-line Fermi surfaces, which give them novel transport and topological properties. Despite being highly sought after, there are currently very few experimental realizations, and identifying new materials candidates has mainly relied on exhaustive database searches. Here we show how recent studies on the interplay between electron filling and nonsymmorphic space-group symmetries can guide the search for filling-enforced nodal semimetals. We recast the previously derived constraints on the allowed band-insulator fillings in any space group into a new form, which enables effective screening of materials candidates based solely on their space group, electron count in the formula unit, and multiplicity of the formula unit. This criterion greatly reduces the computation load for discovering topological materials in a database of previously synthesized compounds. As a demonstration, we focus on a few selected nonsymmorphic space groups which are predicted to host filling-enforced Dirac semimetals. Of the more than 30,000 entires listed, our filling criterion alone eliminates 96% of the entries before they are passed on for further analysis. We discover a handful of candidates from this guided search; among them, the monoclinic crystal Ca2Pt2Ga is particularly promising.

Authors:
 [1]; ORCiD logo [2];  [3];  [2]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Physics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry
  2. Univ. of California, Berkeley, CA (United States). Dept. of Physics; Harvard Univ., Cambridge, MA (United States). Dept. of Physics
  3. Univ. of California, Berkeley, CA (United States). Dept. of Physics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry; Kavli Energy Nanosciences Inst., Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1489209
DOE Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Nature Physics
Additional Journal Information:
Journal Volume: 14; Journal Issue: 1; Journal ID: ISSN 1745-2473
Country of Publication:
United States
Language:
English

Citation Formats

Chen, Ru, Po, Hoi Chun, Neaton, Jeffrey B., and Vishwanath, Ashvin. Topological materials discovery using electron filling constraints. United States: N. p., 2017. Web. doi:10.1038/NPHYS4277.
Chen, Ru, Po, Hoi Chun, Neaton, Jeffrey B., & Vishwanath, Ashvin. Topological materials discovery using electron filling constraints. United States. doi:10.1038/NPHYS4277.
Chen, Ru, Po, Hoi Chun, Neaton, Jeffrey B., and Vishwanath, Ashvin. Mon . "Topological materials discovery using electron filling constraints". United States. doi:10.1038/NPHYS4277.
@article{osti_1489209,
title = {Topological materials discovery using electron filling constraints},
author = {Chen, Ru and Po, Hoi Chun and Neaton, Jeffrey B. and Vishwanath, Ashvin},
abstractNote = {Nodal semimetals are classes of topological materials that have nodal-point or nodal-line Fermi surfaces, which give them novel transport and topological properties. Despite being highly sought after, there are currently very few experimental realizations, and identifying new materials candidates has mainly relied on exhaustive database searches. Here we show how recent studies on the interplay between electron filling and nonsymmorphic space-group symmetries can guide the search for filling-enforced nodal semimetals. We recast the previously derived constraints on the allowed band-insulator fillings in any space group into a new form, which enables effective screening of materials candidates based solely on their space group, electron count in the formula unit, and multiplicity of the formula unit. This criterion greatly reduces the computation load for discovering topological materials in a database of previously synthesized compounds. As a demonstration, we focus on a few selected nonsymmorphic space groups which are predicted to host filling-enforced Dirac semimetals. Of the more than 30,000 entires listed, our filling criterion alone eliminates 96% of the entries before they are passed on for further analysis. We discover a handful of candidates from this guided search; among them, the monoclinic crystal Ca2Pt2Ga is particularly promising.},
doi = {10.1038/NPHYS4277},
journal = {Nature Physics},
issn = {1745-2473},
number = 1,
volume = 14,
place = {United States},
year = {2017},
month = {10}
}

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