Half-metallic ferromagnetism in chalcopyrite type compounds ZnMX2 (M=Sc, V, Mn, Fe; X = P, As)

Electronic structure and magnetic properties of ZnMX2 (M = Sc, V, Mn and Fe; X= As and P) compounds in
body centred tetragonal chalcopyrite structure have been investigated using first-principles calculations based on density
functional theory (DFT) within the local spin density approximation (LSDA). The spin-polarized electronic band
structure and density of states of all these compounds show that the spin-up electrons have metallic and the spin-down
electrons have a semiconducting gap and the magnetic moment mainly originates from the strong spin polarization of 3d
states of transition metal (M = Sc, V, Mn and Fe) atoms and p-like states of anion X (P and As) atoms.