Study of Structural, Electronic, and Magnetic Properties of Cubic and Tetragonal Ba2FeMoO6.

Using the first principal study, we present and discuss the structural, electronic, and magnetic properties of an ordered double perovskite Ba₂FeMoO₆ in the cubic (Fm-3 m) and tetragonal (I4/mmm) symmetries. The phase stability for ferromagnetic and paramagnetic states has been treated by applying the generalized gradient approximation (GGA-08). Moreover, the calculated lattice parameters are found to be in good agreement with experimental data. For understanding the electronic properties in the studies Ba₂FeMoO₆, band structure, and total and partial density of states have also been performed and discussed thoroughly. On the other hand, the Monte Carlo simulations were used to study the magnetic properties of Ba₂FeMoO₆. The Curie temperature was established. The magnetic entropy changes and relative cooling power were deduced. Finally, the magnetic hysteresis cycle was given. The tunability of T_C and magnetocaloric properties, the reversible magnetocaloric effect, and the simple fabrication of the samples investigated here suggest a new research area for the development more promising magnetic coolers. [ABSTRACT FROM AUTHOR]