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American Physical Society, Physical review B, 8(78)

DOI: 10.1103/physrevb.78.081406

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Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite

Journal article published in 2008 by Michele Lazzeri, Claudio Attaccalite, Ludger Wirtz ORCID, Francesco Mauri ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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$'_1$ {\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}.