Impact of the electron-electron correlation on phonon dispersions: failure of LDA and GGA functionals in graphene and graphite

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dc.creatorLazzeri, Michele
dc.creatorAttaccalite, Claudio
dc.creatorWirtz, Ludger
dc.creatorMauri, Francesco
dc.date2008-08-17
dc.date.accessioned2026-07-07T09:58:37Z
dc.date.available2026-07-07T09:58:37Z
dc.descriptionWe compute electron-phonon coupling (EPC) of selected phonon modes in graphene and graphite using various ab-initio methods. The inclusion of non-local exchange-correlation effects within the GW approach strongly renormalizes the square EPC of the A$'_1$ {\bf K} mode by almost 80$%$ with respect to density functional theory in the LDA and GGA approximations. Within GW, the phonon slope of the A$'_1$ {\bf K} mode is almost two times larger than in GGA and LDA, in agreement with phonon dispersions from inelastic x-ray scattering and Raman spectroscopy. The hybrid B3LYP functional overestimates the EPC at {\bf K} by about 30%. Within the Hartree-Fock approximation, the graphene structure displays an instability under a distortion following the A$'_1$ phonon at {\bf K}.
dc.descriptionAccepted for publication by Phys. Rev. B (Rapid Communications)
dc.identifierhttps://arxiv.org/abs/0808.2285
dc.identifierhttp://arxiv.org/abs/0808.2285
dc.identifierPhys. Rev. B 78, 081406 (2008)
dc.identifierdoi:10.1103/PhysRevB.78.081406
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/167784
dc.subjectMaterials Science
dc.subjectMesoscale and Nanoscale Physics
dc.titleImpact of the electron-electron correlation on phonon dispersions: failure of LDA and GGA functionals in graphene and graphite
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