Density functional perturbation theory with spin-orbit coupling: Phonon band structure of lead

Verstraete, Matthieu J.;Torrent, Marc;Jollet, Francois;Zerah, Gilles;Gonze, Xavier
(2008) Physical review. B, Condensed matter and materials physics — Vol. 78, n° 4, p. 045119 : 1-9 (2008)

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Abstract
The effect of spin-orbit coupling on phonon band structures can be profound for materials containing heavy elements. We describe our implementation of density functional perturbation theory with the spin-orbit interaction for norm-conserving pseudopotentials. We show that the spin-orbit effect on the phonon frequency at the X point in face-centered-cubic Pb is very large; it explains the discrepancy between calculated and experimental frequencies previously observed by Liu and Quong [Phys. Rev. B 53, R7575 (1996)]. Several technical issues (the exchange-correlation functional, the presence of semicore states, the pseudization scheme, and the real-space range of interatomic force constants) are also investigated.
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Verstraete, M. J., Torrent, M., Jollet, F., Zerah, G., & Gonze, X. (2008). Density functional perturbation theory with spin-orbit coupling: Phonon band structure of lead. Physical review. B, Condensed matter and materials physics, 78(4), 045119 : 1-9. https://doi.org/10.1103/PhysRevB.78.045119 (Original work published 2008)