An ab initio study on electronic and magnetic properties of Cr, V doped Cd and Zn nitrides for spintronic applications

• Half metallic ferromagnets.
• Electronic and magnetic properties.
• GGA+Hubbard U.
• Spin polarization.
• Cr-doped CdN and ZnN.

The half-metallic ferromagnetic property of Cr, V doped CdN and ZnN has been investigated by the electronic band structure calculations using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. The host compounds of CdN and ZnN were doped with Cr and V in the concentration of 37.5% to replace Cd and Zn atoms. The compounds CdN and ZnN doped with Cr are found to exhibit half-metallic ferromagnetism and the results are compared in GGA and GGA+U (Hubbard) method. In this present work, electronic band structure, density of states, magnetic properties and spin polarization were studied. The p-d hybridization in the doped transition metal-d bands and N-p bands that causes exchange splitting was discussed to bring out the differences in the half-metallic character of the doped compounds. The degree of half-metallic nature in terms of spin polarizations has been predicted for Cr-doped CdN and ZnN. The calculated magnetic moments for the doped compounds are found to increase with the increase in Hubbard potential U for Cr-doped compounds. The Cr-doped CdN and ZnN are found to exhibit direct band gap in spin down direction.