On the deviation from a Curie–Weiss behavior of the ZnFe2O4 susceptibility: A combined ab-initio and Monte-Carlo approach

Abstract

We present a numerical study of the magnetic properties of ZnFe2O4 using Monte-Carlo simulations performed considering a Heisenberg model with antiferromagnetic couplings determined by Density Functional Theory. Our calculations predict that the magnetic susceptibility has a cusp-like peak centered at 13 K, and follows a Curie–Weiss behavior above this temperature with a high and negative Curie–Weiss temperature (ΘCW=−170 K). These results agree with the experimental data once extrinsic contributions that give rise to the deviation from a Curie–Weiss law are discounted. Additionally, we discuss the spin configuration of ZnFe2O4 below its ordering temperature, where the system presents a high degeneracy.