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.
|Titolo:||Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: application to fcc-Pt and fcc-Au|
|Autori:||Dal Corso, Andrea|
|Data di pubblicazione:||2007|
|Digital Object Identifier (DOI):||10.1103/PhysRevB.76.054308|
|Appare nelle tipologie:||1.1 Journal article|