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.

Ab-initio phonon dispersions of transition and noble metals: effects of the exchange and correlation functional / Dal Corso, Andrea. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 0953-8984. - 25:14(2013), pp. 1-10. [10.1088/0953-8984/25/14/145401]

Ab-initio phonon dispersions of transition and noble metals: effects of the exchange and correlation functional

Dal Corso, Andrea
2013-01-01

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.
2013
25
14
1
10
145401
http://iopscience.iop.org/0953-8984/25/14/145401/
Dal Corso, Andrea
File in questo prodotto:
File Dimensione Formato  
PUBLISHED.pdf

non disponibili

Tipologia: Versione Editoriale (PDF)
Licenza: Non specificato
Dimensione 688.54 kB
Formato Adobe PDF
688.54 kB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/11810
Citazioni
  • ???jsp.display-item.citation.pmc??? 5
  • Scopus 63
  • ???jsp.display-item.citation.isi??? 49
social impact