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.

Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: application to fcc-Pt and fcc-Au / Dal Corso, Andrea. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 76:5(2007), pp. art.-no. 054308.1-art.-no. 054308.7. [10.1103/PhysRevB.76.054308]

Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: application to fcc-Pt and fcc-Au

Dal Corso, Andrea
2007-01-01

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.
2007
76
5
1
7
054308
http://link.aps.org/doi/10.1103/PhysRevB.76.054308
Dal Corso, Andrea
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/13556
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