Flat bands and Dirac cones in magnetic 2D metal-organic frameworks

ORAL

Abstract

Metal-organic frameworks (MOFs) are interesting crystals for exploring new physics due to their tunable structure and chemical composition. 2D magnetic MOFs are of particular interest, and a composite kagome-honeycomb lattice was recently realized in a reported ferrimagnetic iron-semiquinone MOF [1]. Via molecular orbital and tight-binding analysis, and with density functional theory-based calculations, we study the iron-semiquinone MOF and show that its band structure contains multiple flatbands as well as multiple Dirac cones. We find that the MOF is semimetallic, with the Fermi level at a Dirac point; and the calculated magnetization is consistent with the reported experimental value. We also explore the effects of spin-orbit coupling and comment on the magnetism of related 2D MOFs; we also discuss how our tight-binding model might be generalized to other 2D MOFs of interest.

[1]I.-R. Jeon, B. Negru, R. P. Van Duyne, and T. D. Harris, J. Am. Chem. Soc. 137, 15699 (2015).

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Presenters

  • Tomohiro Soejima

    Physics Department, UC Berkeley

Authors

  • Tomohiro Soejima

    Physics Department, UC Berkeley

  • Ru Chen

    Molecular Foundry, Lawrence Berkeley National Laboratory

  • Christopher H. Hendon

    Chemistry Department, University of Oregon

  • Jeffrey B Neaton

    Molecular Foundry, Lawrence Berkeley National Lab, University of California, Berkeley, Lawrence Berkeley National Laboratory, Molecular Foundry, Lawrence Berkeley National Laboratory, Department of Physics, University of California, Berkeley, UC Berkeley/Lawrence Berkeley Natl Lab, Lawrence Berkeley National Lab, Berkeley, CA, Physics, University of California, Berkeley, Molecular Foundry, LBNL; UC Berkeley; Kavli ENSI, Lawrence Berkeley National Laboratory, University of California - Berkeley, Kavli Energy NanoSciences Institute at Berkeley