Magnetic force theory combined with quasi-particle self-consistent GW method

Abstract

We report a successful combination of magnetic force linear response theory with quasiparticle self-consistent GW method. The self-consistently determined wavefunctions and eigenvalues can just be used for the conventional magnetic force calculations. While its formulation is straightforward, this combination provides a way to investigate the effect of GW self-energy on the magnetic interactions which can hardly be quantified due to the limitation of current GW methodology in calculating the total energy difference in between different magnetic phases. In ferromagnetic 3d elements, GW self-energy slightly reduces the d bandwidth and enhances the interactions while the same long-range feature is maintained. In antiferromagnetic transition-metal monoxides, QSGW significantly reduces the interaction strengths by enlarging the gap. Orbital-dependent magnetic force calculations show that the coupling between eg and the nominally-empty 4s orbital is noticeably large in MnO which is reminiscent of the discussion for cuprates regarding the role of Cu-4s state. This combination of magnetic force theory with quasiparticle self-consistent GW can be a useful tool to study various magnetic materials.