title: Ab initio phonon dispersions of transition and noble metals: effects of the exchange and correlation functional.
abstract: We compare the performance of the Wu and Cohen (WC, 2006 Phys. Rev. B 73 235116) and of the PBEsol (2008 Phys. Rev. Lett. 100 136406) exchange and correlation functionals on the phonon dispersions of face-centered cubic metals copper, silver, gold, nickel, palladium, platinum, rhodium, and iridium. The WC and the PBEsol frequencies are found to be close to each other and intermediate between the local density approximation (LDA) and the Perdew, Burke, and Ernzerhof (PBE) result (1996 Phys. Rev. Lett. 77 3865). In copper, silver, palladium, platinum, and rhodium, the WC and PBEsol frequencies match the experimental inelastic neutron scattering data better than the LDA or PBE. In nickel, gold, and iridium, PBE (for nickel) or LDA (for gold and iridium) remain the best functionals among these four possibilities.
authors.affiliation: International School for Advanced Studies (SISSA), Via Bonomea 265, I-34136 Trieste, Italy. dalcorso@sissa.it
authors.forename: Andrea
authors.initials: A
authors.lastname: Dal Corso