Structural and magnetic properties of Co–Zn ferrites: Density functional theory calculations and high-temperature series expansions

Abstract

In this paper the electronic structures and magnetic properties of spinel ZnxCo1−xFe2O4 (x = 0, 0.5 and 1.0) have been studied systematically by the first-principles calculations. High-temperature series expansions (HTSE) combined with the Padé approximants (PA) method was applied to the ZnxCo1−xFe2O4 systems to estimate the Critical temperature (Tc). The optimized structures with the antiferromagnetic (AFM) orderings shows that the crystal lattice parameter increases with increasing Zn content. The results also indicate that the magnetic moment of Co/Fe ion increases, and show that the Curie temperature decreases when Zn content increases. These obtained results are in agreement with experimental ones.