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Spin-orbit coupling with ultrasoft pseudopotentials: Application to Au and Pt

DAL CORSO A
•
Conte A. M.
2005
  • journal article

Periodico
PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS
Abstract
We show how to include the spin-orbit coupling in electronic structure calculations of crystalline solids based on plane waves and ultrasoft pseudopotentials. The spin-orbit split electronic band structures of fcc-Au and of fcc-Pt are calculated by fully relativistic pseudopotentials derived from an atomic Dirac-like equation. The results are compared with accurate all-electron calculations available in the literature.
DOI
10.1103/PhysRevB.71.115106
WOS
WOS:000228065500048
Archivio
http://hdl.handle.net/20.500.11767/13594
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-20044389545
http://link.aps.org/doi/10.1103/PhysRevB.71.115106
Diritti
closed access
Scopus© citazioni
212
Data di acquisizione
Jun 14, 2022
Vedi dettagli
Web of Science© citazioni
234
Data di acquisizione
Mar 28, 2024
Visualizzazioni
3
Data di acquisizione
Apr 19, 2024
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