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.
*NSFC (11774196, 11774306) and Tsinghua University Initiative Scientific Research Program.
National Postdoctoral Program for Innovative Talents of China (BX201600091) and the Funding from China Postdoctoral Science Foundation (2017M610858)
US-DOE (DEFG02-04ER46148).
National Key Research and Development Program of China (No. 2016YFA0300202), and the Strategic Priority Research Program of Chinese Academy of Sciences (XDB28000000).
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Presenters
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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