Self-consistent spin-current GW with many-body relativistic interactions
ORAL
Abstract
Many quantum materials contain nonzero spin and orbital magnetic moments, which interact via the relativistic spin-spin, orbit-orbit, and spin-orbit interactions, collectively known in quantum electrodynamics as the Breit interaction. Standard pseudopotential DFT and GW calculations treat only the relativistic effects arising from core electrons, neglecting Breit couplings between the valence spin and orbital moments.
To treat core and valence electrons on the same relativistic footing, we present a “spin-current GW formalism,” derived rigorously from the photon-exchange process in QED to include, in addition to the Coulomb interaction, the relativistic interactions between two Dirac electrons up to order 1/c² due to spin-, current-, and spin-current fluctuations. The screened Coulomb interaction W is replaced by the screened photon propagator containing both longitudinal and transverse polarizations, and the electrons are treated by an effective four-component framework compatible with two-component DFT references. The form of our self-energy, derived from relativistic theory, may provide a reference point for future development of Exc functionals in the related spin-current density functional theory.1 We perform spin-current quasiparticle self-consistent GW calculations on magnetic insulators with strong SOC, and discuss the changes in the band energies, k-space spin and orbital textures, and orbital magnetic moments.
1. Rohra, Gohrling, PRL 2006; Desmarais et al., PRL 2025
To treat core and valence electrons on the same relativistic footing, we present a “spin-current GW formalism,” derived rigorously from the photon-exchange process in QED to include, in addition to the Coulomb interaction, the relativistic interactions between two Dirac electrons up to order 1/c² due to spin-, current-, and spin-current fluctuations. The screened Coulomb interaction W is replaced by the screened photon propagator containing both longitudinal and transverse polarizations, and the electrons are treated by an effective four-component framework compatible with two-component DFT references. The form of our self-energy, derived from relativistic theory, may provide a reference point for future development of Exc functionals in the related spin-current density functional theory.1 We perform spin-current quasiparticle self-consistent GW calculations on magnetic insulators with strong SOC, and discuss the changes in the band energies, k-space spin and orbital textures, and orbital magnetic moments.
1. Rohra, Gohrling, PRL 2006; Desmarais et al., PRL 2025
*This work was supported by the National Science Foundation and the U.S. Department of Energy.
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Presenters
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Jack McArthur
- University of California, Berkeley