Semimetalic antiferromagnetism in the half-Heusler compound CuMnSb

Abstract

The half-Heusler compound CuMnSb, the first antiferromagnet (AFM) in the Mn-based class of Heuslers and half-Heuslers that contains several conventional and half metallic ferromagnets, shows a peculiar stability of its magnetic order in high magnetic fields. Density functional based studies reveal an unusual nature of its unstable (and therefore unseen) paramagnetic state, which for one electron less (CuMnSn, for example) would be a zero gap semiconductor (accidentally so) between two sets of very narrow, topologically separate bands of Mn 3d character. The extremely flat Mn 3d bands result from the environment: Mn has four tetrahedrally coordinated Cu atoms whose 3d states lie well below the Fermi level, and the other four tetrahedrally coordinated sites are empty, leaving chemically isolated Mn 3d states. The AFM phase can be pictured heuristically as a self-doped Cu$^{1+}$Mn$^{2+}$Sb$^{3-}$ compensated semimetal with heavy mass electrons and light mass holes, with magnetic coupling proceeding through Kondo and/or antiKondo coupling separately through the two carrier types. The ratio of the linear specific heat coefficient and the calculated Fermi level density of states indicates a large mass enhancement $m^*/m \sim 5$, or larger if a correlated band structure is taken as the reference.