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

Josu Diego, D. Subires, A. H. Said, D. A. Chaney, A. Korshunov, G. Garbarino, F. Diekmann, S. K. Mahatha, V. Pardo, J. M. Wilkinson, J. S. Lord, J. Strempfer, Pablo J.Bereciartua Perez, S. Francoual, C. Popescu, M. Tallarida, J. Dai, Raffaello Bianco, Lorenzo Monacelli, Matteo CalandraA. Bosak, Francesco Mauri, K. Rossnagel, Adolfo O. Fumega, Ion Errea, S. Blanco-Canosa

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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>TCDW, which leads to a depletion of the density of states in the ML-M'L' plane at T<TCDW, 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 (ω1) 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 ω1 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.

Original languageEnglish
Article number035133
Pages (from-to)1-19
Number of pages19
JournalPhysical Review B
Issue number3
Publication statusPublished - 15 Jan 2024
MoE publication typeA1 Journal article-refereed


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