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research article

Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave

Diego, Josu
•
Subires, D.
•
Said, A. H.
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January 16, 2024
Physical Review B

To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and inelastic x-ray scattering, and state-of-the-art first-principles density functional theory calculations. Resonant elastic x-ray scattering does not show any resonant enhancement at either V or Se, indicating that the CDW peak at the K edges describes a purely structural modulation of the electronic ordering. ARPES experiments identify (i) a pseudogap at T>T-CDW, which leads to a depletion of the density of states in the ML-M'L' plane at T<T-CDW, and (ii) anomalies in the electronic dispersion reflecting a sizable impact of phonons on it. A diffuse scattering precursor, characteristic of soft phonons, is observed at room temperature (RT) and leads to the full collapse of the low-energy phonon (omega 1) with propagation vector (0.25 0 -0.3) r.l.u. We show that the frequency and linewidth of this mode are anisotropic in momentum space, reflecting the momentum dependence of the electron-phonon interaction (EPI), hence demonstrating that the origin of the CDW is, to a much larger extent, due to the momentum dependent EPI with a small contribution from nesting. The pressure dependence of the omega 1 soft mode remains nearly constant up to 13 GPa at RT, with only a modest softening before the transition to the high-pressure monoclinic C2/m phase. The wide set of experimental data is well captured by our state-of-the art first-principles anharmonic calculations with the inclusion of van der Waals corrections in the exchange-correlation functional. The comprehensive description of the electronic and dynamical properties of VSe2 reported here adds important pieces of information to the understanding of the electronic modulations in the family of transition-metal dichalcogenides.

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Type
research article
DOI
10.1103/PhysRevB.109.035133
Web of Science ID

WOS:001174196600011

Author(s)
Diego, Josu
Subires, D.
Said, A. H.
Chaney, D. A.
Korshunov, A.
Garbarino, G.
Diekmann, F.
Mahatha, S. K.
Pardo, V.
Wilkinson, J. M.
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Date Issued

2024-01-16

Publisher

Amer Physical Soc

Published in
Physical Review B
Volume

109

Issue

3

Article Number

035133

Subjects

Technology

•

Physical Sciences

•

Order

•

Superconductivity

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Ferromagnetism

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Diffraction

•

Transitions

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
FunderGrant Number

Department of Education of the Basque Government

PRE-2020-1-0220

MINECO of Spain

PID2021-122609NB-C22

MCIN

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Available on Infoscience
April 17, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/207156
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