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

Physical Review B 76, 100401 (2007)

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

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.

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http://dx.doi.org/10.1103/PhysRevB.76.100401

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