Magnetic and electronic properties of Zn-Ni ferrites: First principle calculations, mean-field theory, high-temperature series expansions and Monte Carlo study

The structural, electronic, and magnetic properties of the ZnxNi1-xFe2O4 compounds are studied using several theoretical methods such as first-principle calculations based on density functional theory (DFT+U), Monte Carlo simulations, High temperature series expansions(HTSE) combined with the Padé approximants(PA) and mean-field theory. The total magnetic moment increases and the Curie temperature decreases with Zn substitution. The gap energy results of 1.3 eV obtained using GGA+U are reasonable compared to the available experimental data. The ZnFe2O4 possesses the insulating ground state and antiferromagnetic ordering. The critical exponent γ associated with the magnetic susceptibility is obtained. The dependence of the magnetization and the magnetic susceptibility on temperature is established for ZnxNi1−xFe2O4 using Monte Carlo study.