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Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2008

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

M. Lazzeri
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Claudio Attaccalite
Francesco Mauri
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Résumé

We 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 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 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 K by about 30%. Within the Hartree-Fock approximation, the graphene structure displays an instability under a distortion following the A′ 1 phonon at K.
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Dates et versions

hal-00357354 , version 1 (29-08-2022)

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Citer

M. Lazzeri, Claudio Attaccalite, L. Wirtz, Francesco Mauri. Impact of the electron-electron correlation on phonon dispersions : failure of LDA and GGA functionals in graphene and graphite. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2008, 78, pp.081406(R)-1-4. ⟨10.1103/PhysRevB.78.081406⟩. ⟨hal-00357354⟩
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