Electron-nuclear hyperfine coupling in quantum kagome antiferromagnets from first-principles calculation and a reflection of the defect effect

ORAL

Abstract

The discovery of ideal spin-1/2 kagome antiferromagnets Herbertsmithite and Zn-doped Barlowite represents a breakthrough in the quest for quantum spin liquids (QSLs), and nuclear magnetic resonance (NMR) spectroscopy plays a prominent role in revealing the quantum paramagnetism in these compounds. However, interpretation of NMR data that is often masked by defects can be controversial. Here, we show that the most significant interaction strength for NMR, i.e. the hyperfine coupling (HFC) strength, can be reasonably reproduced by first-principles calculations for these proposed QSLs. Applying this method to a supercell containing Cu-Zn defects enables us to map out the variation and distribution of HFC at different nuclear sites. This predictive power is expected to bridge the missing link in the analysis of the low-temperature NMR data.

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Presenters

  • Shunhong Zhang

    ICQD, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, ICQD, University of Science and Technology of China, International Center for Quantum Design of Functional Materials (ICQD), Hefei National Laboratory for Physical Sciences at the Microscale, and Synergetic Innovation Center of, University of Science and Technology of China, University of Science and Technology of China, Hefei 230026, China

Authors

  • Shunhong Zhang

    ICQD, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, ICQD, University of Science and Technology of China, International Center for Quantum Design of Functional Materials (ICQD), Hefei National Laboratory for Physical Sciences at the Microscale, and Synergetic Innovation Center of, University of Science and Technology of China, University of Science and Technology of China, Hefei 230026, China

  • Yi Zhou

    Institute of Physics, Chinese Academy of Science, Institute of Physics, Institute of physics, Chinese Academy of Sciences

  • Feng Liu

    Utah University, University of Utah, Department of Materials Science and Engineering, University of Utah, Materials Science and Engineering, University of Utah

  • Zheng Liu

    Institute for Advanced Study, Tsinghua University, Tsinghua University