First-principle lattice dynamics and thermodynamics of crystals

Abstract

Recent first-principle phonon calculations make use of the standard DFT program, and the direct method. The procedure requires to optimize the structure, calculate the Hellmann-Feynman forces, construct the dynamical matrix, and hence all interesting phonon properties. The method has been already applied to a large number of crystal, crystal with defects, multilayers and surfaces to calculate the phonon dispersion curves, phonon density of states, and thermodynamical functions. © 2007 IOP Publishing Ltd.