Inspecting the structural stability, magneto-opto-electronic, and transport characteristics of half-metallic ferromagnets double perovskite oxide (Sr2MoSbO6): A DFT study

Abstract

The structural, elastic, mechanical, electronic, thermoelectric, and magnetic properties of the double perovskite Sr₂MoSbO₆ have investigated in this manuscript using Perdew-Burke-Ernzerhof Generalized Gradient Approximation (PBE-GGA) with an enhanced Trans Blaha modified Becke Johnson potential (TB-mBJ) approach. Through electro-magnetic and elastic exploration, we have determined that this compound is semiconductor, ferromagnetic, and brittle. Strong hybridisation between the Mo and Sr-d orbitals was seen in the Density of states (DOS) results, which, according to their relative quantities, supports the two states' ionic nature. The Mo atoms contribute significantly to the overall magnetic moment, which is 3.0 μB in total. The semiconducting nature of Sr₂MoSbO₆ is confirmed by the calculation of the overall electronic parameters. Calculations of thermodynamic parameters for temperature ranges of 0–1200 K and pressure ranges of roughly 0–30 GPa show good agreement between theoretical and experimental data. The DFT Boltzmann transport equations have been used to compute thermoelectric properties in relation to temperature and chemical potential. The p-type character of Sr₂MoSbO₆ is identified by positive values of the Seebeck coefficient. The power factor (PF), Seebeck coefficient (S), figure of merit (ZT), electrical conductivity, and lattice thermal conductivity were also calculated. It was discovered that this perovskite had a merit figure that was almost equal to one, a very high Seebeck coefficient, and strong electrical conductivity—all of which are consistent with its semiconductor nature. These findings suggest a substance with a great deal of promise for thermoelectrical uses. The results are taken into consideration for future experiments and may be future candidates for spintronics applications.