Mechanical, electronic and magnetic properties of double Sr2FeMoO6 perovskite: Density functional theory and Monte Carlo simulation

Double perovskite Sr₂FeMoO₆ (SFMO) is proposed from calculations within density functional theory (DFT) using full potential linearized augmented plane wave (FP-LAPW) combined and Monte Carlo Simulation. The ground state structure exhibits significantly high magnitude bulk modulus placing Sr₂FeMoO₆ in the range of hard materials. In this case, it is best to verify this by calculating the set of elastic constants and its derivatives. The magnetic susceptibility and specific heat vs. temperature of double Sr₂FeMoO₆ perovskites are obtained for several magnetic field. The transition temperature of the system is deduced. The thermal specific heat change ΔC_P for double Sr₂FeMoO₆ perovskite is given for several magnetic field. The Arrott plots given M² vs. H/M are plotted. We deduced that our system exhibits a second order magnetic phase transition in the vicinity of transition temperature.