Vibrational Properties and Thermochemistry From First Principles


Walter Wolf, Jürgen Sticht, Alexander Mavromaras, B Leblanc, Paul Saxe, Erich Wimmer

Materials Science-Poland 23(2), 365 (2005)

The simulation of vibrational properties and finite temperature effects based on ab initio calculation of phonons within the direct approach is discussed. The implementation of the approach within an auto- mated computational framework is outlined, and applications in rather diverse fields are demonstrated: phonon dispersion of GaAs, Kohn anomaly in Niobium, rattling modes in thermoelectric skutterudites, reaction enthalpies and formation enthalpies of hydrides and hydrogen storage materials, phase transformations, surface reconstruction of Si(111), and adsorption of CO molecules on a Ni(001) surface.