First-principles calculation of the thermal properties of silver

Details First-principles calculation of the thermal properties of silver First-principles calculation of the thermal properties of silver

1998-07-24

arxiv.org/abs/cond-mat/9807323v1

Physics

Condensed Matter

Materials Science

9 pages, 8 figures, submitted to Phys. Rev. B April 30, 1998). Other related publications can be found at http://www.rz-berl

Scientific paper

10.1103/PhysRevB.59.965

The thermal properties of silver are calculated within the quasi-harmonic 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 Grueneisen parameter dispersion curves which are also in good agreement with experiment.

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