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

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.

Figure 1

(Color) Paramagnetic current density for Ge, in the [110] plane, calculated using the SDFT and CSDFT. Arrows indicate the direction and information about the magnitude (in atomic units) is given in the color bar.