Journal
PHYSICAL REVIEW B
Volume 78, Issue 4, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.045119
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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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