Magnetic properties of the double perovskite Ba2NiUO6

• The magnetic properties of the double perovskite Ba2NiUO6 are studied.
• The electronic structure is determined.
• The ab-initio calculations are performed to determine the density of states.
• The mean field approximation is applied to study the phase diagrams of the double perovskite.
• The Monte Carlo simulations are analyzed and compared with the mean field study.

In this work, we studied the magnetic properties of the double perovskite Ba2NiUO6 using the ab-initio method, Monte Carlo simulations (MCS), and mean field approximation (MFA). The first method is indispensable for studying and determining the electronic density of states in the framework of the generalized gradient approximation (GGA). The full-potential linearized augmented plane wave (FP-LAPW) method is used in the WIEN2k packages. A theoretical study with mean field approximation and MCS within the Ising model is used to further understand the magnetic properties of this compound. The phase diagrams, the magnetizations, the hysteresis cycles, the specific heat, and the magnetic susceptibilities of this compound have also been studied. The results obtained by these methods are in good agreement with those found in the literature.