摘要
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.
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.
基金
supported by the National Natural Science Foundation of China(11774196)
Tsinghua University Initiative Scientific Research Program
supported by the National Postdoctoral Program for Innovative Talents of China(BX201600091)
the Funding from China Postdoctoral Science Foundation(2017M610858)
the support from US-DOE(DEFG02-04ER46148)
supported by National Key Research and Development Program of China(2016YFA0300202)
National Natural Science Foundation of China(11774306)
the Strategic Priority Research Program of Chinese Academy of Sciences(XDB28000000)
