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

J Melo Quintero; K L Salcedo Rodríguez; F A Gómez Albarracín; H D Rosales; P Mendoza Zélis; S J Stewart; L A Errico; C Rodríguez Torres

doi:10.1016/j.heliyon.2019.e01170

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

Heliyon. 2019 Jan 28;5(1):e01170. doi: 10.1016/j.heliyon.2019.e01170. eCollection 2019 Jan.

Authors

J Melo Quintero¹, K L Salcedo Rodríguez¹, F A Gómez Albarracín², H D Rosales^{2

3}, P Mendoza Zélis¹, S J Stewart¹, L A Errico¹, C Rodríguez Torres¹

Affiliations

¹ Instituto de Física La Plata, CCT La Plata, CONICET and Departamento de Física, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 67, 1900 La Plata, Argentina.
² Instituto de Física de Líquidos y Sistemas Biológicos, CCT La Plata, CONICET and Departamento de Física, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 67, 1900 La Plata, Argentina.
³ Facultad de Ingeniería, Universidad Nacional de La Plata, 1900 La Plata, Argentina.

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 ( $Θ_{C W} = - 170$ 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.

Keywords: Condensed matter physics.