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

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

doi:10.1103/PhysRevB.76.100401

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

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Sharma, Sangeeta
Theory, Fritz Haber Institute, Max Planck Society;

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Sharma, S., Pittalis, S., Kurth, S., Shallcross, S., Dewhurst, J. K., & Gross, E. K. U. (2007). Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory. Physical Review B, 76(10): 100401. doi:10.1103/PhysRevB.76.100401.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0010-FFD2-1

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.