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.

• Received 29 November 2000

DOI:https://doi.org/10.1103/PhysRevB.64.073106