Tunable electrical and magnetic properties of half-metallic ZnxFe3−xO4 from first principles

Abstract

The electrical and magnetic properties of Zn-doped Fe₃O₄ at different doping concentrations of Zn have been investigated using a density functional method with generalized-gradient approximation corrected for on-site Coulombic interactions. The electronic structure calculation predicts that Zn_xFe_3−xO₄ (0 ≤ x ≤ 0.875) is half-metallic with a full spin polarization. The hopping carrier concentration of Zn_xFe_3−xO₄ decreases with increasing x, which indicates a distinct increase in the resistivity. The saturation magnetization of Zn_xFe_3−xO₄ increases evidently with increasing x from x = 0 to x = 0.75 (i.e. from 4.0 to 8.3 μ_B/f.u.) and then decreases rapidly to zero at x = 1. The robust half-metallicity, large tunability of electrical and magnetic properties of a Zn doped Fe₃O₄ system make it a promising functional material for spintronic applications.