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  Topological quantum chemistry

Bradlyn, B., Elcoro, L., Cano, J., Vergniory, M. G., Wang, Z., Felser, C., et al. (2017). Topological quantum chemistry. Nature, 547, 298-305. doi:10.1038/nature23268.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-A82B-2 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-A830-3
Genre: Journal Article

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 Creators:
Bradlyn, Barry1, Author
Elcoro, L.1, Author
Cano, Jennifer1, Author
Vergniory, M. G.1, Author
Wang, Zhijun1, Author
Felser, C.2, Author              
Aroyo, M. I.1, Author
Bernevig, B. Andrei1, Author
Affiliations:
1External Organizations, escidoc:persistent22              
2Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, escidoc:1863429              

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 Abstract: Since the discovery of topological insulators and semimetals, there has been much research into predicting and experimentally discovering distinct classes of these materials, in which the topology of electronic states leads to robust surface states and electromagnetic responses. This apparent success, however, masks a fundamental shortcoming: topological insulators represent only a few hundred of the 200,000 stoichiometric compounds in material databases. However, it is unclear whether this low number is indicative of the esoteric nature of topological insulators or of a fundamental problem with the current approaches to finding them. Here we propose a complete electronic band theory, which builds on the conventional band theory of electrons, highlighting the link between the topology and local chemical bonding. This theory of topological quantum chemistry provides a description of the universal (across materials), global properties of all possible band structures and (weakly correlated) materials, consisting of a graph-theoretic description of momentum (reciprocal) space and a complementary group-theoretic description in real space. For all 230 crystal symmetry groups, we classify the possible band structures that arise from local atomic orbitals, and show which are topologically non-trivial. Our electronic band theory sheds new light on known topological insulators, and can be used to predict many more.

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Language(s): eng - English
 Dates: 2017-07-202017-07-20
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.1038/nature23268
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Title: Nature
  Abbreviation : Nature
Source Genre: Journal
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Publ. Info: London : Nature Publishing Group
Pages: - Volume / Issue: 547 Sequence Number: - Start / End Page: 298 - 305 Identifier: ISSN: 0028-0836
CoNE: http://pubman.mpdl.mpg.de/cone/journals/resource/954925427238