Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentials
Journal Article
·
· Physical Review B
We describe the implementation of total angular momentum dependent pseudopotentials in a plane wave formulation of density functional theory. Our approach thus goes beyond the scalar-relativistic approximation usually made in ab initio pseudopotential calculations and explicitly includes spin-orbit coupling. We outline the necessary extensions and compare the results to available all-electron calculations and experimental data.
- Sponsoring Organization:
- (US)
- OSTI ID:
- 40230866
- Journal Information:
- Physical Review B, Vol. 64, Issue 7; Other Information: DOI: 10.1103/PhysRevB.64.073106; Othernumber: PRBMDO000064000007073106000001; 035131PRB; PBD: 15 Aug 2001; ISSN 0163-1829
- Publisher:
- The American Physical Society
- Country of Publication:
- United States
- Language:
- English
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