Abstract
We study the temperature dependence of phonon frequency shifts and phonon linewidths in diamond and graphite using tight-binding molecular dynamics simulations. The calculation of one-phonon spectral intensities of several modes through velocity - velocity correlation functions allows a quantitative and nonperturbative study of these anharmonic effects. Our results for the zone-centre optical mode of diamond, for which experimental data are available, agree very well with first-order Raman-scattering measurements.
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