Spin-split collinear antiferromagnets: A large-scale ab-initio study

Abstract

It was recently discovered that, depending on their symmetries, collinear antiferromagnets can actually break the spin degeneracy in momentum space, even in the absence of spin-orbit coupling. Such systems, recently dubbed altermagnets, are signalled by the emergence of a spin-momentum texture set mainly by the crystal and magnetic structure, relativistic effects playing a secondary role. Here we consider all collinear q = 0 antiferromagnetic compounds in the MAGNDATA database allowing for spin-split bands. Based on density-functional calculations for the experimentally reported crystal and magnetic structures, we study more than sixty compounds and introduce numerical measures for the average momentum-space spin splitting. We highlight some compounds that are of particular interest, either due to a relatively large spin splitting, such as CoF2 and FeSO4F, or because of their low-energy electronic structure. The latter include LiFe2F6, which hosts nearly flat spin-split bands next to the Fermi energy, as well as RuO2, CrNb4S8, and CrSb, which are spin-split antiferromagnetic metals.