Abstract
The thermal properties of silver are calculated within the quasiharmonic approximation, by using phonon dispersions from density-functional perturbation theory, and the pseudopotential plane-wave method. The resulting free energy provides predictions for the temperature dependence of various quantities such as the equilibrium lattice parameter, the bulk modulus, and the heat capacity. Our results for the thermal properties are in good agreement with available experimental data in a wide range of temperatures. As a by-product, we calculate phonon frequency and Grüneisen parameter dispersion curves which are also in good agreement with experiment.
- Received 30 April 1998
DOI:https://doi.org/10.1103/PhysRevB.59.965
©1999 American Physical Society
