Phys. Rev. B 64, 073106 (2001) [4 pages]Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentialsReceived 29 November 2000; published 26 July 2001 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. © 2001 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.64.073106
DOI:
10.1103/PhysRevB.64.073106
PACS:
71.15.-m, 71.70.Ej
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.