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Simple Chemical Rules for Predicting Band Structures of Kagome Materials

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    Simple Chemical Rules for Predicting Band Structures of Kagome Materials
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    Journal of the American Chemical Society

    Cite this: J. Am. Chem. Soc. 2022, 144, 24, 10978–10991
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    https://doi.org/10.1021/jacs.2c04183
    Published June 8, 2022
    Copyright © 2022 American Chemical Society
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    Abstract

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    Compounds featuring a kagome lattice are studied for a wide range of properties, from localized magnetism to massless and massive Dirac Fermions. These properties come from the symmetry of the kagome lattice, which gives rise to Dirac cones and flat bands. However, not all compounds with a kagome sublattice show properties related to it. We derive chemical rules predicting if the low-energy physics of a material is determined by the kagome sublattice and bands arising from it. After sorting out all known crystals with the kagome lattice into four groups, we use chemical heuristics and local symmetry to explain additional conditions that need to be met to have kagome bands near the Fermi level.

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/jacs.2c04183.

    • Details of electronic structure calculations; classification of 3489 kagome compounds based on the geometry, space group, and electronic band structure; common structure types that host a kagome lattice; electronic band structures of CsCu3O2 and Pd3P2S8; details of the compound classification based on the electronic band structure; details about linked lattices (PDF)

    • List of all compounds in which a kagome lattice was identified and classification of their electronic band structures (XLSX)

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    Cited By

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    This article is cited by 14 publications.

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    Journal of the American Chemical Society

    Cite this: J. Am. Chem. Soc. 2022, 144, 24, 10978–10991
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jacs.2c04183
    Published June 8, 2022
    Copyright © 2022 American Chemical Society
    Request reuse permissions

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