Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: Application to fcc-Pt and fcc-Au (Articolo in rivista)

Type
Label
  • Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: Application to fcc-Pt and fcc-Au (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Alternative label
  • Dal Corso, A (2007)
    Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: Application to fcc-Pt and fcc-Au
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Dal Corso, A (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 76 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • SISSA, I-34014 Trieste, Italy; DEMOCRITOS INFM, I-34014 Trieste, Italy (literal)
Titolo
  • Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: Application to fcc-Pt and fcc-Au (literal)
Abstract
  • I present density functional perturbation theory for lattice dynamics with the fully relativistic ultrasoft pseudopotentials (PPs) introduced recently for dealing with spin-orbit effects and use it to calculate the phonon dispersions of fcc-Pt and fcc-Au. The results are compared with the dispersions obtained by scalar relativistic PPs and by inelastic neutron scattering. It is found that, on the phonon spectrum of fcc-Au, spin-orbit effects are small, essentially within the numerical accuracy. In fcc-Pt, these effects, although still small, improve the agreement between theory and experiment close to the Kohn anomaly of the T-1 branch along the Sigma line. (literal)
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