APS Logo

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.

–

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