| Title | First-principles study of charge and magnetic ordering in monolayer NbSe2 |
| Authors | Zheng, Feipeng Zhou, Zhimou Liu, Xiaoqiang Feng, Ji |
| Affiliation | Peking Univ, Sch Phys, Int Ctr Quantum Mat, Beijing 100871, Peoples R China. Jinan Univ, Dept Phys, Guangzhou Key Lab Vacuum Coating Technol & New En, Siyuan Lab, Guangzhou 510632, Guangdong, Peoples R China. Collaborat Innovat Ctr Quantum Matter, Beijing 100871, Peoples R China. Univ Chinese Acad Sci, CAS Ctr Excellence Topol Quantum Computat, Beijing 100190, Peoples R China. Peking Univ, Sch Phys, Int Ctr Quantum Mat, Beijing 100871, Peoples R China. Feng, J (reprint author), Collaborat Innovat Ctr Quantum Matter, Beijing 100871, Peoples R China. Feng, J (reprint author), Univ Chinese Acad Sci, CAS Ctr Excellence Topol Quantum Computat, Beijing 100190, Peoples R China. |
| Keywords | 2H-NBSE2 STATES |
| Issue Date | 2018 |
| Publisher | PHYSICAL REVIEW B |
| Citation | PHYSICAL REVIEW B. 2018, 97(8). |
| Abstract | Monolayer NbSe2 has recently been shown to be a two-dimensional superconductor, with a competing chargedensity wave (CDW) order. This work investigates the electronic structure of monolayer NbSe2 based on firstprinciples calculations, focusing on charge and magnetic orders. It is found that decreased screening in the monolayer NbSe2 with a perfect lattice exhibits magnetic instability, which is removed by the formation of CDW. Two energetically competitive but distinct 3 x 3 CDW structures are revealed computationally, which have a significant impact on the Fermi surface. The relations of the potential CDW phases with experimental structure and the coexisting superconductivity are discussed. |
| URI | http://hdl.handle.net/20.500.11897/505958 |
| ISSN | 2469-9950 |
| DOI | 10.1103/PhysRevB.97.081101 |
| Indexed | SCI(E) |
| Appears in Collections: | 物理学院 |
