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  Catalogue of flat-band stoichiometric materials

Regnault, N., Xu, Y., Li, M.-R., Ma, D.-S., Jovanovic, M., Yazdani, A., et al. (2022). Catalogue of flat-band stoichiometric materials. Nature, 603(7903), 824-828. doi:10.1038/s41586-022-04519-1.

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 Creators:
Regnault, Nicolas1, Author
Xu, Yuanfeng1, Author
Li, Ming-Rui1, Author
Ma, Da-Shuai1, Author
Jovanovic, Milena1, Author
Yazdani, Ali1, Author
Parkin, Stuart S. P.1, Author
Felser, Claudia2, Author           
Schoop, Leslie M.1, Author
Ong, N. Phuan1, Author
Cava, Robert J.1, Author
Elcoro, Luis1, Author
Song, Zhi-Da1, Author
Bernevig, B. Andrei1, Author
Affiliations:
1External Organizations, ou_persistent22              
2Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863429              

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 Abstract: Topological electronic flattened bands near or at the Fermi level are a promising route towards unconventional superconductivity and correlated insulating states. However, the related experiments are mostly limited to engineered materials, such as moiré systems1–3. Here we present a catalogue of the naturally occuring three-dimensional stoichiometric materials with flat bands around the Fermi level. We consider 55,206 materials from the Inorganic Crystal Structure Database catalogued using the Topological Quantum Chemistry website4,5, which provides their structural parameters, space group, band structure, density of states and topological characterization. We combine several direct signatures and properties of band flatness with a high-throughput analysis of all crystal structures. In particular, we identify materials hosting line-graph or bipartite sublattices—in either two or three dimensions—that probably lead to flat bands. From this trove of information, we create the Materials Flatband Database website, a powerful search engine for future theoretical and experimental studies. We use the database to extract a curated list of 2,379 high-quality flat-band materials, from which we identify 345 promising candidates that potentially host flat bands with charge centres that are not strongly localized on the atomic sites. We showcase five representative materials and provide a theoretical explanation for the origin of their flat bands close to the Fermi energy using the S-matrix method introduced in a parallel work6.

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Language(s): eng - English
 Dates: 2022-03-302022-03-30
 Publication Status: Published in print
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 Rev. Type: -
 Identifiers: DOI: 10.1038/s41586-022-04519-1
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Title: Nature
  Abbreviation : Nature
Source Genre: Journal
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Publ. Info: London : Nature Publishing Group
Pages: - Volume / Issue: 603 (7903) Sequence Number: - Start / End Page: 824 - 828 Identifier: ISSN: 0028-0836
CoNE: https://pure.mpg.de/cone/journals/resource/954925427238