A complete catalogue of high-quality topological materials

M. G. Vergniory, L. Elcoro, Claudia Felser, Nicolas Regnault, B. Andrei Bernevig () and Zhijun Wang ()
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M. G. Vergniory: Donostia International Physics Center
L. Elcoro: University of the Basque Country UPV/EHU
Claudia Felser: Max Planck Institute for Chemical Physics of Solids
Nicolas Regnault: PSL University, CNRS, Sorbonne Université, Université Paris Diderot, Sorbonne Paris Cité
B. Andrei Bernevig: Princeton University
Zhijun Wang: Princeton University

Nature, 2019, vol. 566, issue 7745, 480-485

Abstract: Abstract Using a recently developed formalism called topological quantum chemistry, we perform a high-throughput search of ‘high-quality’ materials (for which the atomic positions and structure have been measured very accurately) in the Inorganic Crystal Structure Database in order to identify new topological phases. We develop codes to compute all characters of all symmetries of 26,938 stoichiometric materials, and find 3,307 topological insulators, 4,078 topological semimetals and no fragile phases. For these 7,385 materials we provide the electronic band structure, including some electronic properties (bandgap and number of electrons), symmetry indicators, and other topological information. Our results show that more than 27 per cent of all materials in nature are topological. We provide an open-source code that checks the topology of any material and allows other researchers to reproduce our results.

Date: 2019
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DOI: 10.1038/s41586-019-0954-4

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