This study presents a comprehensive first-principles investigation of the structural, electronic, and optical and mechanical properties of the Ag-based oxide perovskite AgYbO 3 , conducted within the framework of density functional theory (DFT) using the CASTEP computational code. The compound is found to stabilize in a highly symmetric cubic phase with the Formula: see text space group. Structural optimization and electronic structure calculations were performed using the GGA-RPBE functional, which revealed that AgYbO 3 exhibits semiconducting behavior with a direct band gap. This property underscores its potential suitability for low-energy electronic components, where minimal energy loss is desired. The partial density of states (PDOS) analysis provides detailed insights into the contribution of Ag, Yb, and O orbital to the valence and conduction bands, particularly near the fermi level. Optical properties were also evaluated, with the absorption spectrum showing strong response in the ultraviolet (UV) range, thereby indicating the materials applicability in UV detection and optoelectronic systems. As demonstrated by the positive values of the shear modulus and the tetragonal shear constant C′, as well as the high Pugh's ratio, which is larger than 1.75 and suggests ductile behavior, the computed elastic parameters also support the compound's mechanical stability. Furthermore, low elastic anisotropy is indicated by a low Zener anisotropy factor value, and considerable resistance to shear strain in the principal crystallographic axes is indicated by a high C p value. Collectively, these results contribute to a deeper understanding of AgYbO 3 intrinsic physical characteristics and suggest its viability as a candidate material for next generation UV sensitive devices and energy-efficient optoelectronic applications.
Rahman et al. (Fri,) studied this question.