A tight-binding molecular dynamics study of phonon anharmonic effects in diamond and graphite
Open Access
- 18 August 1997
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 9 (33) , 7071-7080
- https://doi.org/10.1088/0953-8984/9/33/009
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.Keywords
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