First-principle prediction of robust half-metallic Te-based half-Heusler alloys

Abstract

Te-based half-Heusler systems are studied by first-principle calculations to search for alloys with stable half-metallic properties. We found that CoMnTe and FeMnTe are the most robust half-metallic (HM) ferromagnetic alloys among the 90 studied alloys, with HM gaps of 0.42 and 0.61eV, respectively, larger than that of any Heusler or half-Heusler alloys reported in the literature. The half-metallicity of CoMnTe and FeMnTe is found to be robust under large in-plane strains, which makes them suitable for practical spintronic device applications.