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Band connectivity for topological quantum chemistry: Band structures as a graph theory problem

Author(s): Bradlyn, Barry; Elcoro, L.; Vergniory, M.G.; Cano, Jennifer; Wang, Zhijun; et al

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Abstract: The conventional theory of solids is well suited to describing band structures locally near isolated points in momentum space, but struggles to capture the full, global picture necessary for understanding topological phenomena. In part of a recent paper [B. Bradlyn et al., Nature (London) 547, 298 (2017)], we have introduced the way to overcome this difficulty by formulating the problem of sewing together many disconnected local k.p band structures across the Brillouin zone in terms of graph theory. In this paper, we give the details of our full theoretical construction. We show that crystal symmetries strongly constrain the allowed connectivities of energy bands, and we employ graph theoretic techniques such as graph connectivity to enumerate all the solutions to these constraints. The tools of graph theory allow us to identify disconnected groups of bands in these solutions, and so identify topologically distinct insulating phases.
Publication Date: 1-Jan-2018
Electronic Publication Date: 16-Jan-2018
Citation: Bradlyn, Barry, Elcoro, L, Vergniory, MG, Cano, Jennifer, Wang, Zhijun, Felser, C, Aroyo, MI, Bernevig, B Andrei. (2018). Band connectivity for topological quantum chemistry: Band structures as a graph theory problem. PHYSICAL REVIEW B, 97, doi:10.1103/PhysRevB.97.035138
DOI: doi:10.1103/PhysRevB.97.035138
ISSN: 2469-9950
EISSN: 2469-9969
Pages: 035138-1 - 035138-17
Type of Material: Journal Article
Journal/Proceeding Title: PHYSICAL REVIEW B
Version: Final published version. Article is made available in OAR by the publisher's permission or policy.

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