First-principles calculation of the thermal properties of silver

The thermal properties of silver are calculated within the quasiharmonic ap proximation, by using phonon dispersions from density-functional perturbati on theory, and the pseudopotential plane-wave method. The resulting free en ergy provides predictions for the temperature dependence of various quantit ies such as the equilibrium lattice parameter, the bulk modulus, and the he at capacity. Our results for the thermal properties are in good agreement w ith available experimental data in a wide range of temperatures. As a by-pr oduct, we calculate phonon frequency and Gruneisen parameter dispersion cur ves which are also in good agreement with experiment. [S0163-1829(99)00702- X].