Spin-Orbit Coupling in the ab initio Pseudopotential Framework

Details Spin-Orbit Coupling in the ab initio Pseudopotential Framework Spin-Orbit Coupling in the ab initio Pseudopotential Framework

2000-10-17

arxiv.org/abs/cond-mat/0010225v1

Physics

Condensed Matter

4 pages, 1 figure, 3 tables

Scientific paper

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.

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