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Van der Waals driven anharmonic melting of the 3D charge density wave in VSe2.


ABSTRACT: Understanding of charge-density wave (CDW) phases is a main challenge in condensed matter due to their presence in high-Tc superconductors or transition metal dichalcogenides (TMDs). Among TMDs, the origin of the CDW in VSe2 remains highly debated. Here, by means of inelastic x-ray scattering and first-principles calculations, we show that the CDW transition is driven by the collapse at 110 K of an acoustic mode at qCDW = (2.25 0 0.7) r.l.u. The softening starts below 225 K and expands over a wide region of the Brillouin zone, identifying the electron-phonon interaction as the driving force of the CDW. This is supported by our calculations that determine a large momentum-dependence of the electron-phonon matrix-elements that peak at the CDW wave vector. Our first-principles anharmonic calculations reproduce the temperature dependence of the soft mode and the TCDW onset only when considering the out-of-plane van der Waals interactions, which reveal crucial for the melting of the CDW phase.

SUBMITTER: Diego J 

PROVIDER: S-EPMC7838422 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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van der Waals driven anharmonic melting of the 3D charge density wave in VSe<sub>2</sub>.

Diego Josu J   Said A H AH   Mahatha S K SK   Bianco Raffaello R   Monacelli Lorenzo L   Calandra Matteo M   Mauri Francesco F   Rossnagel K K   Errea Ion I   Blanco-Canosa S S  

Nature communications 20210126 1


Understanding of charge-density wave (CDW) phases is a main challenge in condensed matter due to their presence in high-Tc superconductors or transition metal dichalcogenides (TMDs). Among TMDs, the origin of the CDW in VSe<sub>2</sub> remains highly debated. Here, by means of inelastic x-ray scattering and first-principles calculations, we show that the CDW transition is driven by the collapse at 110 K of an acoustic mode at q<sub>CDW</sub> = (2.25 0 0.7) r.l.u. The softening starts below 225 K  ...[more]

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