Probing complex stacking in a layered material via electron-nuclear quadrupolar coupling

被引:0
|
作者
Cheng, Li
Nie, Linpeng [3 ]
Long, Xuanyu [4 ]
Liang, Li [5 ]
Zhao, Dan [3 ]
Li, Jian [3 ]
Liu, Zheng [4 ]
Wu, Tao [3 ,6 ]
Chen, Xianhui [3 ,6 ]
Duan, Wenhui [4 ,7 ,8 ,9 ]
Zou, Xiaolong [1 ,2 ,10 ]
机构
[1] Tsinghua Univ, Shenzhen Geim Graphene Ctr SGC, Tsinghua Berkeley Shenzhen Inst TBSI, Shenzhen 518055, Peoples R China
[2] Tsinghua Univ, Tsinghua Shenzhen Int Grad Sch, Shenzhen 518055, Peoples R China
[3] Univ Sci & Technol China USTC, Hefei Natl Res Ctr Phys Sci Microscale, Hefei 230026, Peoples R China
[4] Tsinghua Univ, Inst Adv Study, Beijing 100084, Peoples R China
[5] Chinese Acad Sci, Technol & Engn Ctr Space Utilizat, Beijing 100094, Peoples R China
[6] Univ Sci & Technol China, Dept Phys, CAS Key Lab Strongly Coupled Quantum Matter Phys, Hefei 230026, Peoples R China
[7] Tsinghua Univ, State Key Lab Low Dimens Quantum Phys, Beijing 100084, Peoples R China
[8] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China
[9] Frontier Sci Ctr Quantum Informat, Beijing 100084, Peoples R China
[10] Collaborat Innovat Ctr Quantum Matter, Beijing 100084, Peoples R China
基金
中国国家自然科学基金;
关键词
TOTAL-ENERGY CALCULATIONS; CHARGE-DENSITY WAVES; STATE; RESONANCE; 1T-TAS2; TA-181;
D O I
10.1103/PhysRevMaterials.7.L091001
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
For layered materials, the interlayer stacking is a critical degree of freedom tuning electronic properties, while its microscopic characterization faces great challenges. The transition-metal dichalcogenide 1T-TaS2 represents a novel example, in which the stacking pattern is not only enriched by the spontaneous occurrence of the intralayer charge density wave, but also recognized as a key to understand the nature of the low-temperature insulating phase. We exploit the 33S nuclei in a 1T-TaS2 single crystal as sensitive probes of the local stacking pattern via quadrupolar coupling to the electron density distribution nearby, by combining nuclear magnetic resonance (NMR) measurements with the state-of-the-art first-principles electric-field gradient calculations. The applicability of our proposal is analyzed through temperature, magnetic-field, and angle-dependent NMR spectra. Systematic simulations of a single 1T-TaS2 layer, bilayers with different stacking patterns, and typical stacking orders in three-dimensional (3D) structures unravel distinct NMR characteristics. Particularly, one 3D structure achieves a quantitative agreement with the experimental spectrum, which clearly rationalizes the coexistence of two types of interfacial environments. Our method may find general applications in the studies of layered materials.
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页数:7
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