First-Principles Study of Half-Metallic Behavior in Vanadium Nitride (VN): Structural, Electronic, and Optical Properties of Rock Salt and Zinc Blende Structures

The bulk optical and electrical characteristics of VN are investigated using first-principles simulations. The optimized lattice constants for rock salt and zinc blend are 6.403 Å and 7.22 Å, respectively. Both structures exhibit half-metallic behavior with metallic conductivity for spin-up electrons and semiconducting behavior for spin-down electrons. The zinc blend contains a direct band gap of 6.18 eV, whereas rock salt has a direct band gap of 3.77 eV. The total magnetic moment of both structures is 2 μB per unit formula. In the bulk Heusler lattice, the magnetic moment value shows that the structure behaves half-metallically in both the rock-salt and zinc-blende configurations. By calculating key optical parameters, including the dielectric function, absorption coefficient, and optical spectra within the 0-15 eV energy range, the material demonstrates significant potential for spintronic devices and optoelectronic applications