Ab initio calculation of force constants and full phonon dispersions.

Abstract

We present a method to calculate the full phonon spectrum using the local-density approximation and Hellmann-Feynman forces. By a limited number of supercell calculations of the planar force constants, the interatomic force constant matrices are determined. One can then construct the dynamical matrix for any arbitrary wave vector in the Brillouin zone. We describe in detail the procedure for elements in the diamond structure and derive the phonon dispersion curves for Si. The anharmonic effects can also be studied by the present method.