Reference : Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and ...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/10566
Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite
English
Lazzeri, Michele [IMPMC, Universités Paris 6 et 7, IPGP, CNRS]
Attaccalite, Claudio [Universidad del Pais Vasco > 2Unidad de Fisica de Materiales, European Theoretical Spectroscopy Facility (ETSF)]
Wirtz, Ludger mailto [CNRS UMR 8520 > Institute for Electronics, Microelectronics, and Nanotechnology]
Mauri, Francesco [IMPMC, Universités Paris 6 et 7, IPGP, CNRS]
2008
Physical Review B
78
8
Yes (verified by ORBilu)
International
1098-0121
[en] 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.
http://hdl.handle.net/10993/10566
10.1103/PhysRevB.78.081406

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