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

By M. Lazzeri, C. Attaccalite, L. Wirtz, F. Mauri. 2008

233 citations recorded by the source corpus.

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}.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/bfa9a0af0aeebf288965b9a2191342a416ca2297

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In Atomic and Molecular Physics, and Optics

In Electrical and Electronic Engineering

In Materials Chemistry

Citations in the corpus

Defect characterization in graphene and carbon nanotubes using Raman spectroscopy (2010, unknown): “CA should then be defined by the electron–phonon matrix elements, and the value CA = 4.56 is then in rough agreement with the ratio between the electron–phonon coupling for the iTO phonons evaluated between the G and K points in the Brillouin zone (Lazzeri et al. 2008).”
Vibrational properties of silicene and germanene (2012, background): “Note however that the splitting of the iTO and iLO at Γ could be due to an artifact of the DFT calculation and particularly to the slightly different bond length a ≠ b (Fig.”
Colloquium: Graphene spectroscopy (2014, background): “However, to account for the fine features of the quasiparticle dispersion, the el-el interaction has to be included (Lazzeri et al., 2008; Zhou, Siegel, Fedorov, and Lanzara, 2008c; Siegel et al., 2011).”
Electron-phonon interactions from first principles (2016, background): “found that the matrix elements increase by almost 40% from DFT to GW [396].”
Raman characterization of defects and dopants in graphene (2015, background): “2 is in rough agreement with the ratio between the electron–phonon oscillation strengths for the TO phonons evaluated between the K (related to the D band) and (related to the G band) points in the Brillouin zone [58].”