Spin-polarized electronic structure of Mn-IV-V₂ chalcopyrites

We present ab initio density functional theory calculations for the electronic structure of chalcopyrite Mn-IV-V₂, with IV = (Si,Ge) and V = (N,P,As), in their ferromagnetic phase. We find that the P and As containing compounds (some of which been recently synthesized) are normal ferromagnetic metals and are therefore of limited use for spintronic applications. The N containing compounds, however, are predicted to be semiconducting, with a valence band that has a wide energy range with 100% spin polarization. As such, they emerge as interesting candidate materials for spin-polarized transport.