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

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 non-magnetic (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.

4 pages, 1 fig, 2 tables

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Cited by in corpus (10)

• Theory of Orbital Magnetization in Solids
• Wannier-based calculation of the orbital magnetization in crystals
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• Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systems
• An ab-initio converse NMR approach for pseudopotentials
• Exchange-correlation orbital functionals in current-density-functional theory: Application to a quantum dot in magnetic fields
• Non-equilibrium magnetic fields in ab initio spin dynamics
• Orbital-polarization terms: from a phenomenological to a first-principles description of orbital magnetism in density-functional theory