First-principles study of the electrical, optical, elastic, and mechanical properties of actinium gallium oxide AcGaO3 under varying stress conditions

Abstract

This work is presented to evaluate the fundamental material features of cubic actinium gallium oxide (AcGaO₃) by applying stress at 0, 25, 50, and 100 GPa. The compound is subjected to the computationally generalized gradient approximations (GGA) with Perdew Burke Ernzerhof (PBE) exchange. When stress is applied, the bandgap decreases from 3.023 to 1.647 eV. The partial densities of states (PDOS) for oxygen (O), gallium (Ga), and actinium (Ac) are calculated. The oxygen p-states are responsible for the dominant peaks for AcGaO₃ at 0, 25, 50, and 100 GPa in the valence band range. The dielectric function ε(ω), loss function L(ω), reflectivity R(ω), absorption I(ω), optical conductivity σ(ω), and refractive index n(ω) are some of the significant changes in optical characteristics that are observed with varying stress range from 0 to 100 GPa. When stress is applied between 0 and 100 GPa, the lattice constant values (3.6554 Å to 3.3464 Å) are predicted computationally using energy deformation equations. Several different mechanical features appear to change when stress increases, including the bulk modulus (181.3335–581.8504), shear modulus (140.3777–311.5196), and Young's modulus (334.7514–793.0307). Pugh, Poisson, and Frantsevich mechanical ratios showed that overall brittle behavior occurs between 20 and 100 GPa. Our estimated findings about (AcGaO₃) show the anisotropic character. Furthermore, our anticipated results showed that the chosen material is suitable for use as scintillation material, sophisticated UV and X-ray detectors, space-grade sensors, spintronics, and generation photonics because of its high refractive index, absorption, reflectivity, and conductivity.