Ab initio study of magnetic Cu$_2$Sb compounds related to antiferromagnetic CuMnAs

Abstract: The antiferromagnetic metal CuMnAs has become a workhorse of antiferromagnetic spintronics. A broad range of phenomena has been demonstrated in this material, most notably current-induced switching and heat-driven quench switching, both first realized in CuMnAs. CuMnAs belongs to a much larger family of intermetallic compounds sharing the tetragonal Cu$_2$Sb-type structure, yet the magnetic properties of most of its members, and their potential for spintronics, have not been studied. Here we report a systematic density functional theory (DFT) study of the magnetic and electronic structure of more than 50 compounds of this family, intended to guide future theoretical and experimental work toward spintronic applications. We find a wide range of magnetic ground states, among them over 20 new antiferromagnetic candidates.