Electron-nuclear hyperfine coupling in quantum kagome antiferromagnets from first-principles calculation and a reflection of the defect effect
| Autor: | Shunhong Zhang, Feng Liu, Yi Zhou, Zheng Liu |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Physics
Condensed Matter - Materials Science Multidisciplinary Strongly Correlated Electrons (cond-mat.str-el) Condensed matter physics Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences Electron engineering.material 010502 geochemistry & geophysics 01 natural sciences Condensed Matter - Strongly Correlated Electrons Paramagnetism Reflection (mathematics) engineering Supercell (crystal) Condensed Matter::Strongly Correlated Electrons Herbertsmithite Quantum spin liquid Spectroscopy Quantum 0105 earth and related environmental sciences |
| Zdroj: | Science Bulletin. 64:1584-1591 |
| ISSN: | 2095-9273 |
| DOI: | 10.1016/j.scib.2019.08.028 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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