Theory Meets Experiment in Low-Dimensional Structures with Correlated Electrons

Electronic structure of antiferromagnetic Mn₂Au has been studied by utilizing first-principles density-functional theory calculations based on the Green’s function technique. The total density of states reveals contributions from the Au4f and two Mn3d states with collinear antiferromagnetic (AF) order with localized magnetic moments. our ground state band structure calculations representing the Bloch spectral functions shows that the essence of the AF-switching induced by Néel spin-orbit torques in Mn₂Au is in the ΓX direction of the Brillouin zone indicating a band crossing for Neel vector oriented along [100] direction. The one step model angle resolved photoemission calculations in a k_z band map for photon energies ranging from 400−1000 eV shows dispersive spectral weight at Fermi level along ΓΣ direction of the Brillouin zone.