<i>Ab initio</i>study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends

Abstract

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 $1\phantom{\rule{0.3em}{0ex}}\mathrm{meV}$/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.