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.
Spin-orbit coupling with ultrasoft pseudopotentials: Application to Au and Pt / DAL CORSO, A; Conte, A. M.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 71:11(2005), pp. 1-8. [10.1103/PhysRevB.71.115106]
Spin-orbit coupling with ultrasoft pseudopotentials: Application to Au and Pt
DAL CORSO A;
2005-01-01
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.| File | Dimensione | Formato | |
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