We employed Monte Carlo simulations in conjunction with density functional theory (DFT), using the GGA + SOC + U (Generalized Gradient Approximation with Spin-Orbit Coupling and Hubbard U correction) within the Wien2k framework, to investigate the structural, electronic, magnetic, optical, thermoelectric, and magnetocaloric characteristics of Pb2NbFeO6. Analysis of the density of states and band structures reveals ferromagnetic semiconducting behavior, with spin-up (L-Γ) and spin-down (L-Γ) indirect band gaps of 3.5 and 1.9 eV, respectively. Furthermore, the real part of the dielectric tensor shows a gradual increase, attaining a maximum at 3.3 eV, which reflects a strong polarization response within the visible spectrum, the imaginary component of the dielectric function exhibits a pronounced peak near 5 eV, reflecting strong optical absorption in the ultraviolet (UV) region, optical conductivity, absorption coefficient, optical reflectivity, refractive index, and extinction coefficient are examined. Computing the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor, figure of merit, and Hall coefficient as functions of temperature is evaluated. We have calculated magnetization, susceptibility, magnetic entropy changes (−ΔS), adiabatic temperature changes (ΔT), and relative cooling power (RCP) using Monte Carlo simulation methods. From the simulation results, a critical temperature of 32 K and an exchange coupling constant of JFe–Fe = 16 K are obtained. These results indicate that double perovskite materials hold promise for potential use in solar cells and optoelectronic devices, as well as thermoelectric applications.


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