DFT investigations on optoelectronic, mechanical, radiation shielding and magnetic insights in TMs-based perovskite oxides for energy applications

This work reports a detailed first-principles investigation of CaXmO₃ (Xm = Zr, Y, Rh) perovskite oxides using density functional theory (DFT) calculations implemented in the Wien2k. The study systematically examines the structural, electronic, optical, mechanical, and radiation attenuation characteristics of these materials to evaluate their potential for technological applications. Electronic band structure analysis reveals that CaZrO₃ exhibits a direct band gap of 4.1 eV, while CaYO₃ and CaRhO₃ show spin-polarized band gaps of 0.8/2.1 eV and 0.6/2.0 eV, respectively, suggesting possible applications in spin-based electronics. The presence of partially occupied d-states leads to high charge carrier concentrations approaching 10²¹ cm⁻³. Optical property calculations indicate moderate reflectivity in the visible range with enhanced UV reflectivity above 13 eV, making these materials promising for UV shielding applications. Mechanical property evaluation through elastic constant calculations confirms structural stability, while anisotropic sound velocity profiles suggest potential thermoelectric utility. Radiation shielding analysis demonstrates that CaRhO₃ exhibits superior gamma attenuation characteristics, particularly at lower energies, attributed to its higher effective atomic number compared to the other compounds. The comprehensive computational analysis presented in this study establishes CaXmO₃ perovskites as versatile functional materials with potential applications in optoelectronics, spintronics, and radiation protection technologies. These theoretical predictions provide valuable guidance for subsequent experimental studies and materials development efforts.

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