Molecular-dynamics calculations have been performed to study the temperature-dependent linewidths and frequency shifts of selected phonon modes in Si. The results obtained are in excellent agreement with experimental data. Interatomic forces in the calculations are obtained by an empirical tight-binding model with parameters determined completely by first-principles electronic structure and total-energy calculations.

• Received 14 April 1989

DOI:https://doi.org/10.1103/PhysRevB.40.3390