Computational insights into spin-polarized density functional theory applied to actinide-based perovskites XBkO₃ (X = Sr, Ra, Pb)

Abstract

Abstract The exploration of perovskite compounds incorporating actinide and divalent elements reveals remarkable characteristics. Focusing on PbBkO3, RaBkO3, and SrBkO3, these materials were studied using density functional theory (DFT) via the CASTEP code to analyze their electronic, optical, and mechanical properties. The results show semiconductor behavior, with respective band gaps of 1.320 eV for PbBkO3, 3.415 eV for RaBkO3, and 2.775 eV for SrBkO3. Additionally, the elastic constants Cij, bulk modulus B, elasticity modulus G, Young’s modulus Y, and Poisson’s ratio v were optimized, highlighting anisotropic behavior. The mechanical stability of the compounds meets Born’s criteria, and RaBkO3 stands out with a stable lattice dynamic, as demonstrated by phonon dispersion curves in the Pm-3 m space group. The optical properties of these materials indicate they are excellent absorbers of incident radiation, suggesting their potential for applications in magnetic sensors due to their anisotropic magnetic behavior, as well as for capturing solar radiation in the ultraviolet range.

Keywords

• Superconductivity
• 5f actinide
• Lattice dynamic
• Mechanical stability
• Elastic constants