Ab initio calculations, mean field approximation and Monte Carlo simulation of the electronic, magnetic and magnetocaloric properties of the double perovskite Ba₂NiReO₆

ABSTRACT

The electronic, magnetic and magnetocaloric properties of ${\mathrm{B}\mathrm{a}}_2{\mathrm{N}\mathrm{i}\mathrm{R}\mathrm{e}\mathrm{O}}_6$ double perovskite have been studied by using the Density Functional Theory, the Mean-Field Approximation and the Monte Carlo simulation. This material contains two magnetic sublattices where the first is occupied by the ions ${\mathrm{N}\mathrm{i}}^{2+}$ with the spin $S=2$ and the second is occupied by ${\mathrm{R}\mathrm{e}}^{6+}$ with the spin $\sigma =\frac{1}{2}$. Using the first principle calculations, it is found that the compound shows a half metallic behavior without Spin-Orbit Coupling (SOC) and a metallic one with SOC calculations. The total magnetic moment is determined and its value is equal to $1{\text{μ}}_B$. The total magnetization, the total susceptibility, the magnetic entropy change, the adiabatic temperature change, the relative cooling power and the hysteresis phenomena of the compound have been investigated. From the obtained results, we can conclude that the compound is a good candidate for spintronic and magnetic refrigeration applications.

KEYWORDS:

• Magnetic properties
• ab initio
• double perovskite
• Monte Carlo simulation
• mean field approximation

Acknowledgments

This work has been initiated with the support of URAC:08 and the projet PPR2: (MESRSFC-CNRT)

Credit author statement

Othmane Amhoud: Writing – original draft, Investigation, Formal analysis, Visualization, Writing–review and editing.

Smail Amraoui: Formal analysis, Conceptualization, Supervision, Funding acquisition, Writing–review and editing.

Ahmed Zaim: Formal analysis, Project administration, Funding acquisition.

Mohamed Kerouad: Formal analysis, Project administration, Funding acquisition.

Disclosure statement

No potential conflict of interest was reported by the authors.