Phase behavior and electronic properties of a conducting ferrimagnetic metal-organic framework from first principles

ORAL

Abstract

Metal–organic frameworks (MOFs) are an emerging class of readily-tunable three-dimensional porous materials consisting of periodic arrays of metal cations connected by organic ligands. Most MOFs are insulating and nonmagnetic. CrCl2(pyrazine)2 [1] is a quasi-two-dimensional layered MOF with ferrimagnetic ordering below 55 K and a comparably large conductivity of 32 mS/cm at room temperature. Here, we perform first principles density functional theory calculations to understand the low temperature electronic, vibrational, and magnetic properties of CrCl2(pyrazine)2 at equilibrium and under compression, comparing with recent measurements of trends in structure and conductivity up to 15 GPa.
[1] Pederson et al. Nature Chemistry volume 10, pages1056–1061(2018)

*This work is supported by DOE, and computational resources are provided by NERSC.

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Presenters

  • Alex Smith

    • Physics, University of California, Berkeley

Authors

  • Alex Smith

    • Physics, University of California, Berkeley

  • Mike Ziebel

    • Chemistry, University of California, Berkeley

  • Sebastian Reyes-Lillo

    • Physics, Universidad Andres Bello
    • Andres Bello University

  • Adam Jaffe

    • Chemistry, University of California, Berkeley

  • Jeffrey Long

    • Chemistry, University of California, Berkeley
    • University of California, Berkeley

  • Jeffrey Neaton

    • Lawrence Berkeley National Laboratory
    • Physics, University of California at Berkeley
    • Physics, University of California, Berkeley
    • University of California, Berkeley; Lawrence Berkeley National Lab; Kavli Energy NanoScience Institute at Berkeley
    • Department of Physics, University of California Berkeley
    • University of California, Berkeley
    • Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • University of California Berkeley