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American Physical Society, Physical Review B (Condensed Matter), 2(59), p. 965-969

DOI: 10.1103/physrevb.59.965

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First-principles calculation of the thermal properties of silver

Journal article published in 1998 by Jianjun Xie, Stefano de Gironcoli, Stefano Baroni ORCID, Matthias Scheffler
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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. ; Comment: 9 pages, 8 figures, submitted to Phys. Rev. B April 30, 1998). Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.html