<i>Ab initio</i>Force-Constant Method for Phonon Dispersions in Alkali Metals

Abstract

The force-constant matrix and the phonon dispersion curves are calculated for metals (Li, Na, K) by the fully self-consistent direct ab initio supercell approach based on the local-density approximation and on norm-conserving pseudopotentials. Apart from a constant scale factor for each material there is a very good agreement between theoretical and experimental data for the dispersion curves.