Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory

S. Sharma*, S. Pittalis, S. Kurth, S. Shallcross, J. K. Dewhurst, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

Abstract

The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero external magnetic field. We find that for magnetic (Fe, Co, and Ni) and nonmagnetic (Si and Ge) solids, the exact-exchange current-spin-density functional approach does not significantly improve the accuracy of the corresponding spin-density functional results.

Original languageAmerican English
Article number100401
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume76
Issue number10
DOIs
StatePublished - 4 Sep 2007
Externally publishedYes

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