TY - JOUR
T1 - A complete catalogue of high-quality topological materials
AU - Vergniory, M. G.
AU - Elcoro, L.
AU - Felser, Claudia
AU - Regnault, Nicolas
AU - Bernevig, B. Andrei
AU - Wang, Zhijun
N1 - Funding Information:
Acknowledgements We thank B. Bradlyn, J. Cano and M. Aroyo for countless discussions and collaborations, and for their help with the development of the BANDREP section of the BCS, without which none of the present work would have been possible. We thank H. Gross, S. Parkin, U. Schmidt, M. Rampp and the computational resources of the Max Planck Institute at Halle and Garching, as well as the staff at the Atlas supercomputer of the Donostia International Physics Center. We are grateful to H. Lederer and I. Weidl for allowing us access to the Cobra Supercomputer at the Max Planck Gesellschaft (MPG) computing centre. We also thank H. Borrmann of the Max Planck Institute in Dresden for help with the ICSD database. L.E. was supported by the Government of the Basque Country (project IT779-13), the Spanish Ministry of Economy and Competitiveness (MINECO), and the European Fund for Economic and Regional Development (FEDER; project MAT2015-66441-P). M.G.V. was supported by national project IS2016-75862-P of the Spanish MINECO. B.A.B. and Z.W. acknowledge support for the analytical work from the Department of Energy (de-sc0016239), a Simons Investigator Award, the Packard Foundation, and the Schmidt Fund for Innovative Research. Z.W. was also supported by the CAS Pioneer Hundred Talents Program. The computational part of the Princeton work was performed under National Science Foundation (NSF) Early-concept Grants for Exploratory Research (EAGER): DMR 1643312 NOA-AWD1004957, ONR-N00014-14-1-0330, ARO MURI W911NF-12-1-0461, NSF-MRSECDMR-1420541.
Publisher Copyright:
© 2019, The Author(s), under exclusive licence to Springer Nature Limited.
PY - 2019/2/28
Y1 - 2019/2/28
N2 - 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.
AB - 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.
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U2 - 10.1038/s41586-019-0954-4
DO - 10.1038/s41586-019-0954-4
M3 - Article
C2 - 30814710
AN - SCOPUS:85062273545
SN - 0028-0836
VL - 566
SP - 480
EP - 485
JO - Nature
JF - Nature
IS - 7745
ER -