Half-metallic behavior in zirconium carbide (ZrC) doped with Cr and Mn

Abstract On the basis of the ab-initio spin-polarized calculations, this work has explored for the first time the electronic and magnetic properties of the zinc-blende of Zirconium carbide (ZrC) doped with Cr and Mn, respectively. The density of states has been drawn in the energy diagram around the percolation threshold 16.66% for three distinct concentrations of dopants 6%, 16% and 24%. In addition, we have shown how the random substitution of the Zr cation by Cr or Mn can incorporate in the system a partial magnetic moment an order 2 and 3.2 μ B respectively which plays on the appearance of ferromagnetism in the compound, consequently, the half-metallic characteristics have been also studied. Besides, we have discussed the mechanism responsible for the interaction of the exchanges between the components of the studied system. Finally, by dint of the approximation of the mean-field, we have estimated high Curie temperature values. All these investigated properties on Cr/Mn-doped ZrC component would be interesting in spintronic applications while the pure compound is useful for optoelectronic applications.