Investigating antisite disorder in quantum spin liquid candidates using first-principles calculations

ORAL

Abstract

Materials based on the Zn-paratacamite family have generated intense research efforts because of their spin-½ frustrated magnetism that may exhibit a quantum spin liquid (QSL) ground state. Intrinsic disorder in a potential QSL candidate must be characterized as this can introduce unwanted interactions that destroy QSL physics. Using first-principles calculations combined with experimental X-ray absorption measurements, we focus on characterizing the local and long-range structures of two leading QSL candidates: herbertsmithite (Cu3Zn0.85Cu0.15(OH)6Cl2) and Zn-substituted barlowite (Cu3ZnxCu1-x(OH)6FBr). Our results indicate that Zn-barlowite is more resistant to antisite disorder compared to herbertsmithite while also providing additional structural advantages important for QSL.

*Supported by the DOE BES under Contract No. DE-AC02-76SF00515 through TIMES at SLAC, with computing support from NERSC.

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Presenters

  • Idris Boukahil

    • Physics, Stanford
    • Stanford University

Authors

  • Idris Boukahil

    • Physics, Stanford
    • Stanford University

  • C Das Pemmaraju

    • SLAC, Stanford
    • Materials Science, SLAC National Accelerator Laboratory
    • SLAC Stanford
    • Stanford Univ
    • SLAC - Natl Accelerator Lab

  • Rebecca Smaha

    • Chemistry, Stanford University
    • Applied Physics, Stanford

  • Charles J Titus

    • Applied Physics, Stanford

  • Mingde Jiang

    • Applied Physics, Stanford University
    • Applied Physics, Stanford

  • John P Sheckelton

    • SLAC, Stanford

  • Wei He

    • Materials Science and Engineering, Stanford University
    • SLAC, Stanford

  • Jiajia Wen

    • Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory
    • SLAC, Stanford

  • Suyin Wang

    • University of Chicago
    • NSF’s ChemMatCARS, The University of Chicago

  • Yu-sheng Chen

    • University of Chicago
    • ChemMatCARS, University of Chicago
    • NSF’s ChemMatCARS, The University of Chicago

  • Thomas Devereaux

    • Stanford Univ
    • SLAC, Stanford
    • Stanford University
    • Stanford Institute for Materials and Energy Sciences, SLAC - Natl Accelerator Lab
    • SLAC National Accelerator Laboratory
    • Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory and Stanford University
    • SIMES, SLAC
    • SLAC

  • Young Sang Lee

    • Applied Physics, Stanford University
    • SLAC, Stanford