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

Transition-metal dichalcogenide 1T − VSe2experimentally 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 monolaye...

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Bibliographic Details
Published in:Physical review. B 2020-06, Vol.101 (23), p.1
Main Authors: Si, J G, Lu, W J, Wu, H Y, Lv, H Y, Liang, X, Li, Q J, Sun, Y P
Format: Article
Language:English
Subjects:
Charge density waves
Compressive properties
Coupling
First principles
Ground state
Monolayers
Nesting
Phonons
Substrates
Superstructures
Tensile strain
Transition metal compounds
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Summary:Transition-metal dichalcogenide 1T − VSe2experimentally 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 × 4 × 3 CDW superstructure in bulk 1T − VSe2, while the momentum-dependent electron-phonon coupling-induced √ 7 × √ 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 × 4 CDW superstructure, while tensile strain preserves the √ 7 × √ 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.
ISSN:2469-9950
2469-9969
DOI:10.1103/PhysRevB.101.235405