Journal
PHYSICAL REVIEW B
Volume 71, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.71.115106
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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.
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