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 Gruneisen parameter dispersion curves which are also in good agreement with experiment. [S0163-1829(99)00702-X].

First-principles calculation of the thermal properties of silver / Xie, J.; de Gironcoli, S.; Baroni, S.; Scheffler, M.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 59:2(1999), pp. 965-969. [10.1103/PhysRevB.59.965]

First-principles calculation of the thermal properties of silver

de Gironcoli, S.;Baroni, S.;
1999-01-01

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 Gruneisen parameter dispersion curves which are also in good agreement with experiment. [S0163-1829(99)00702-X].
1999
59
2
965
969
https://arxiv.org/abs/cond-mat/9807323
Xie, J.; de Gironcoli, S.; Baroni, S.; Scheffler, M.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/13268
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