First-Principles Investigation of Half-Metallic Ferromagnetism in Fe- and Mn-Doped CdN and ZnN for Spintronic Applications

Abstract

   The modification of electronic and magnetic properties of CdN and ZnN through transition metal doping is explored using first-principles calculations based on density functional theory. Fe and Mn atoms were introduced at a concentration of 37.5% within a supercell framework, and their influence on the host materials was systematically analyzed. The results indicate that doping significantly alters the electronic structure, leading to spin-dependent band formation. Fe incorporation promotes a clear separation between spin channels, resulting in half-metallic behavior in both CdN and ZnN. Mn doping produces a similar effect in ZnN, while CdN remains predominantly metallic with enhanced spin asymmetry. The observed behavior is driven by hybridization between transition metal d-states and nitrogen p-states, which induces exchange splitting near the Fermi level. High spin polarization values suggest that these doped nitrides may serve as potential materials for spin-dependent transport applications.