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Thermal properties of an extensive set of fcc metals (Al, Pb, Cu, Ag, Au, Pd, Pt, Rh, and Ir) have been studied using density-functional theory in combination with the quasiharmonic approximation. Systematic convergence checks have been performed to ensure an accuracy greater than 10. 3em{0ex}meV/atom in the free energies. Phonon dispersion relations, Gr\"uneisen parameters, free energies, thermal expansions, and heat capacities have been calculated for the two popular exchange-correlation functionals: Local density approximation and Perdew-Burke-Ernzerhof generalized gradient approximation Phys. Rev. Lett. 77, 3865 (1996). The results are found to be in excellent agreement with both experimental and CALPHAD data.
Grabowski et al. (Thu,) studied this question.