First-principles study of electronic, optical, magnetic, and thermoelectric properties of novel Sr2UXO6 (X = Mn, Zn) double perovskites

Abstract

Based on Density Functional Theory, the first-principles investigation is carried out to calculate the optoelectronic, magnetic, and thermoelectric transport properties of novel Sr2UXO6 (X = Mn, Zn) double perovskites in their monoclinic structural phase. The electronic band structures and DOS analysis investigations suggest that these materials have a semiconducting nature. To investigate the magnetic behavior spin-polarized calculations have been carried out. The magnetic studies predict the antiferromagnetic (AFM) nature of Sr2UMnO6 and the non-magnetic (NM) nature of Sr2UZnO6. The electrical conductivity analysis demonstrated semiconducting behavior for both materials, with both materials exhibiting n-type conductivity. The Seebeck coefficient indicated the shift in carrier behavior, while thermal conductivity revealed distinct temperature-dependent trends. These results contribute to understanding and optimizing the thermoelectric performance of these materials for energy conversion applications. The optical parameters including both the real and the imaginary part of the complex dielectric function, absorption coefficient, refractive index, energy loss, and reflectivity in the energy 0–14 eV have been calculated and discussed. The optical results show that the materials demonstrate great potential for applications in optoelectronics due to their notable energy absorption characteristics.