First‐principles and Monte Carlo study of the phonon, magnetic, elastic, thermoelectric and electronic properties of CsGdO ₃

Abstract The magnetocaloric, structural, phonon, magnetic, electronic, elastic, and thermoelectric properties of CsGdO 3 were investigated using GGA‐PBE approximation. The CsGdO 3 has half‐metallic character, ferrimagnetic (FIM) behavior and positive phonon frequencies, indicating dynamical stability. The mechanical stability reveals the ductile nature. The magnetic properties have been found for different magnetic fields using Monte Carlo simulations. The maximum of magnetic entropy changes is 3.72 J/kg/K at H = 4T for CsGdO 3 respectively. Cesium gadolinium oxide exhibits significant magnetic entropy changes induced by low magnetic field variations at room temperature, making them highly suitable for active magnetic refrigerant (AMR) materials and spintronic applications in household settings. Thermoelectric properties like electrical conductivity, thermal conductivity and the Seebeck coefficient are also shown using Boltzmann transport theory. As the temperature increases, so does the electrical and thermal conductivity, demonstrating the wide range of thermoelectric applications for these perovskites.