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

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Verstraete, Matthieu J. [UCL] Torrent, Marc Jollet, Francois Zerah, Gilles Gonze, Xavier [UCL]

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.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2008
Language Anglais
Journal information "Physical review. B, Condensed matter and materials physics" - Vol. 78, no. 4, p. 045119 : 1-9 (2008)
Peer reviewed yes
Publisher Amer Physical Soc (College Pk)
issn 1098-0121
Publication status Publié
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Links
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Bibliographic reference Verstraete, Matthieu J. ; Torrent, Marc ; Jollet, Francois ; Zerah, Gilles ; Gonze, Xavier. Density functional perturbation theory with spin-orbit coupling: Phonon band structure of lead. In: Physical review. B, Condensed matter and materials physics, Vol. 78, no. 4, p. 045119 : 1-9 (2008)
Permanent URL http://hdl.handle.net/2078.1/36438