Phys. Rev. B 71, 115106 (2005) [8 pages]Spin-orbit coupling with ultrasoft pseudopotentials: Application to Au and PtReceived 16 July 2004; revised 6 December 2004; published 10 March 2005 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. © 2005 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.71.115106
DOI:
10.1103/PhysRevB.71.115106
PACS:
71.15.Dx, 71.15.Rf, 71.20.Be
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