Electronic Structure and Related Band parameters of zinc blende Zn1- xFexO (0 ≤ x ≤ 1) Magnetic semiconducting Alloys

In this study, we investigate the structural, electronic, and magnetic properties of the Zn1-xFexO ternary system in the hypothetical zinc-blende phase, aiming to explore how Fe doping affects these characteristics. Within the framework of density functional theory (DFT), our calculations are spin-polarized and carried out using the full-potential linearized augmented plane wave (FP-LAPW) method. We analyze the evolution of structural and electronic properties as the Fe doping concentration increases from 0 to 1 in the ZnO structure. Our results indicate that with higher Fe content, the lattice constant systematically decreases, reflecting changes in the material's structural parameters. The electronic structure reveals that the system maintains semiconducting behavior throughout the doping range, suggesting limited impact on its conductive properties. Furthermore, FeO demonstrates a magnetic moment of 4 μB per unit cell, which underscores its potential application in spintronic devices. These findings provide valuable insights into the tunability of Zn₁₋ₓFeₓO, making it a candidate for advanced material applications.