The phonon dispersion of graphite revisited

By L. Wirtz, Á. Rubio. 2004

340 citations recorded by the source corpus.

Abstract We review calculations and measurements of the phonon dispersion relation of graphite. First-principles calculations using density-functional theory are generally in good agreement with the experimental data since the long-range character of the dynamical matrix is properly taken into account. Calculations with a plane-wave basis demonstrate that for the in-plane optical modes, the generalized-gradient approximation (GGA) yields frequencies lower by 2% than the local-density approximation (LDA) and is thus in better agreement with experiment. The long-range character of the dynamical matrix limits the validity of force-constant approaches that take only interaction with few neighboring atoms into account. However, by fitting the force-constants to the ab initio dispersion relation, we show that the popular 4th-nearest-neighbor force-constant approach yields an excellent fit for the low frequency modes and a moderately good fit (with a maximum deviation of 6%) for the high-frequency modes. If, in addition, the non-diagonal force-constant for the second-nearest neighbor interaction is taken into account, all the qualitative features of the high-frequency dispersion can be reproduced and the maximum deviation reduces to 4%. We present the new parameters as a reliable basis for empirical model calculations of phonons in graphitic nanostructures, in particular carbon nanotubes.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/f28aa8e920a0d0cbfdd1984133127d2426c9e9bf

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In Materials Chemistry

Citations in the corpus

Raman spectroscopy of amorphous, nanostructured, diamond–like carbon, and nanodiamond (2004, neutral): “2004; Wirtz & Rubio 2004).”
Electronic properties of graphene in a strong magnetic field (2010, neutral): “(Saito et al., 1998) and (Wirtz and Rubio, 2004)].”
Experimental Review of Graphene (2011, methodology): “The data was obtained using several techniques, including neutron scattering, electron energy loss spectroscopy, X-ray scattering, infrared absorption, and double resonant Raman scattering experiments [12].”
Graphene Thermal Properties: Applications in Thermal Management and Energy Storage (2014, methodology): “The phonon energy spectra have been theoretically investigated using Perdew-Burke-Ernzerhof generalized gradient approximation (GGA) [38–40], valence-force-field (VFF) and Born-von Karman models of lattice vibrations [41–46], continuum approach [47–49], first-order local density approximation [39,50”
The electronic properties of graphene (2007, background): “III), strain elds arerelated to opti al and a ousti modes (Wirtz and Rubio,2004).”