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

✍ Scribed by Verstraete, Matthieu J.; Torrent, Marc; Jollet, François; Zérah, Gilles; Gonze, Xavier

Book ID
118180644
Publisher
The American Physical Society
Year
2008
Tongue
English
Weight
223 KB
Volume
78
Category
Article
ISSN
1098-0121

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Determination of spin-orbit coupling con
Determination of spin-orbit coupling contributions in the framework of density functional theory
✍ Sandro Chiodo; Nino Russo 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 202 KB

## Abstract We present a noniterative method to calculate spin‐orbit coupling by means of a theoretical approach that provides the use of the full Breit–Pauli operator. This method was applied to compute one and two‐electron spin‐orbit coupling contributions between singlet and triplet, and doublet