Ab initio study of the optical absorption and wave-vector-dependent dielectric response of graphite -: art. no. 245419

We performed ab initio calculations of the optical absorption spectrum and the wave-vector-dependent dielectric and energy-loss functions of graphite in the framework of the random-phase approximation. In the absorption spectrum, the most prominent peaks were analyzed in terms of interband transitions from specific regions of the Brillouin zone. The inclusion of the crystal local-field effects (LFE) in the response had an important influence on the absorption spectrum for light polarization parallel to the c axis. The calculated electron energy-loss spectra, even without LFE, were in very good agreement with existing momentum-dependent energy-loss experiments concerning the peak positions of the two valence-electron plasmons. Important aspects of the line shape and anisotropy of the energy-loss function at large momentum transfer q were also well described: the splitting of the total (pi+sigma) plasmon and the appearance of peaks originating from interband transitions. Finally, the role of the interlayer interaction was studied, in particular with regard to its effect on the absorption spectrum for light polarization parallel to c, and to the position of the higher-frequency pi+sigma plasmon.