| Title | Nuclear Quantum Effects on the Charge-Density Wave Transition in NbX2 (X = S, Se) |
| Authors | Zheng, Yueshao Jiang, Xingxing Xue, Xiong-Xiong Yao, Xiaolong Zeng, Jiang Chen, Ke-Qiu Wang, Enge Feng, Yexin |
| Affiliation | Hunan Univ, Sch Phys & Elect, Changsha 410082, Hunan, Peoples R China Xiangtan Univ, Sch Phys & Optoelect, Xiangtan 411105, Peoples R China Xinjiang Univ, Sch Phys & Technol, Urumqi 830046, Peoples R China Peking Univ, Int Ctr Quantum Mat, Sch Phys, Beijing 100871, Peoples R China Chinese Acad Sci, Songshan Lake Mat, Inst Phys, Shenyang 110036, Peoples R China Liaoning Univ, Sch Phys, Shenyang 110036, Peoples R China |
| Keywords | 2H-NBSE2 MECHANISM DYNAMICS |
| Issue Date | 9-Mar-2022 |
| Publisher | NANO LETTERS |
| Abstract | Understanding the origin of charge-density wave (CDW) instability is important for manipulating novel collective electronic states. Many layered transition metal dichalcogenides (TMDs) share similarity in the structural and electronic instability, giving rise to diverse CDW phases and superconductivity. It is still puzzling that even isostructural and isoelectronic TMDs show distinct CDW features. For instance, bulk NbSe2 exhibits CDW order at low temperature, while bulk NbS2 displays no CDW instability. The CDW transitions in single-layer NbS2 and NbSe2 are also different. In the classic limit, we investigate the electron correlation effects on the dimensionality dependence of the CDW ordering. By performing ab initio path integral molecular dynamics simulations and comparative analyses, we further revealed significant nuclear quantum effects in these systems. Specifically, the quantum motion of sulfur anions significantly reduces the CDW transition temperature in both bulk and single-layer NbS2, resulting in distinct CDW features in the NbS2 and NbSe2 systems. |
| URI | http://hdl.handle.net/20.500.11897/646495 |
| ISSN | 1530-6984 |
| DOI | 10.1021/acs.nanolett.1c04015 |
| Indexed | SCI(E) |
| Appears in Collections: | 量子材料科学中心 |
