Journal
PHYSICAL REVIEW B
Volume 78, Issue 8, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.081406
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We compute the electron-phonon coupling (EPC) of selected phonon modes in graphene and graphite using various ab initio methods. The inclusion of nonlocal 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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