First-principles calculations to investigate structural, electronic and magnetic anisotropy energy of ZnFe2O4 spinel ferrite for spintronics applications

Structural, electronic and magnetic investigations of ZnFe2O4 have been made by using density functional theory with Perdew–Burke–Ernzerhof Generalized-Gradient Approximation as exchange and correlation functional. Additionally, the effect of Hubbard, U, and spin orbit coupling, SOC on electronic and magnetic properties has also been observed. The U-value for Zinc and Iron are used, 6.0 eV (0.44 Ry) and 4.3 eV (0.316 Ry) respectively. The optimized lattice parameter matches well with experimental with mere percentage difference of 0.039%. This optimized lattice constant is used for SCF calculations to calculate the above mentioned properties of zinc ferrite. It is found that zinc ferrite have high value of magnetic moments, 19.721μB, 20.003μB, and 19.580μB for PBE, PBE with Hubbard, and with spin orbit coupling respectively. The magneto crystalline anisotropy energy calculations confirm the utility of this material for spintronics device fabrication.