Abstract
Density functional theory (DFT + U) and mean-field theory (MFT) calculations were carried out on La(0).(5)Sm(0).(2)Sr(0).(3)MnO(3) to investigate its electronic, magnetic, and optical properties using the Wien2k package. The total density of states and band structure indicate a semi-metallic ferromagnetic nature. Magnetic properties analyzed with MFT reproduced magnetization isotherms and magnetic entropy (-ΔS) curves, consistent with ferromagnetic behavior. The good agreement between experiment and simulation highlights the reliability of the employed model in predicting the magnetocaloric properties of La(0).(5)Sm(0).(2)Sr(0).(3)MnO(3). Optical parameters, including dielectric constants ε (1)(ω) and ε (2)(ω), absorption coefficient α(ω), and optical conductivity, were studied over 0-14 eV. The Seebeck coefficient (S) decreases with temperature, and its positive sign confirms hole conduction. The figure of merit attains a maximum ZT = 1.22 at 200 K.