First-principles calculation of the phonon dispersion curves of silicon

Abstract

The normal mode frequencies and eigenvector components of silicon have been calculated using a first-principles approach that involves ab initio norm-conserving nonlocal pseudopotentials. The required electronic states have been obtained by self-consistently solving the Kohn-Sham equations. The screening response of the conduction electrons to the field of the ions is obtained using density-functional linear-response theory within the local-density approximation. We present numerical results for the dispersion curves of silicon. Comparison is made with expermental data.