Origin of the multiple charge density wave order in 1T-VSe2

被引：59

作者：

Si, J. G. ^{[1
,2
]}

Lu, W. J. ^{[1
]}

Wu, H. Y. ^{[3
]}

Lv, H. Y. ^{[1
]}

Liang, X. ^{[1
,2
]}

Li, Q. J. ^{[4
]}

Sun, Y. P. ^{[1
,5
,6
]}

机构：

[1] Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China

[2] Univ Sci & Technol China, Hefei 230026, Peoples R China

[3] Anhui Univ, Inst Phys Sci & Informat Technol, Hefei 230601, Peoples R China

[4] Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China

[5] Chinese Acad Sci, High Magnet Field Lab, Hefei 230031, Peoples R China

[6] Nanjing Univ, Collaborat Innovat Ctr Microstruct, Nanjing 210093, Peoples R China

来源：

PHYSICAL REVIEW B | 2020年 / 101卷 / 23期

基金：

国家重点研发计划;

关键词：

DISPERSION;

D O I：

10.1103/PhysRevB.101.235405

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Transition-metal dichalcogenide 1T-VSe2 experimentally exhibits multiple charge density wave (CDW) orders, but its origin is still under debate. Using first-principles calculations, we investigate the origin of CDW orders in 1T-VSe2 and clarify the ground state of CDW in the freestanding monolayer. Our results show that both Fermi-surface nesting and electron-phonon coupling account for the 4 x 4 x 3 CDW superstructure in bulk 1T-VSe2, while the momentum-dependent electron-phonon coupling-induced root 7 x root 3 CDW superstructure is most stable in the freestanding monolayer 1T-VSe2. For monolayer 1T-VSe2, the substrate-induced compressive strain can turn the ground state into the 4 x 4 CDW superstructure, while tensile strain preserves the root 7 x root 3 superstructure. Our results demonstrate the origin of the CDW orders in 1T-VSe2 and shed light on the experimental observation of multiple CDW orders in monolayer 1T-VSe2.

引用

页数：6

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