Abstract This study examines the structural, electrical, optical, and mechanical effects of hydrostatic pressure on cubic I-II-halide perovskite RbSrI3. The exchange–correlation term of the Khon-Sham equation is expressed using PBE-GGA. For all calculations, QuantumESPRESSO is used. PBE-GGA and pseudopotentials have been employed for ion-valence interaction. Under hydrostatic pressure, the lattice parameter a dropped from 6.34 Å. The structure is thermodynamically stable since the formation energy E f is negative and lowers as the negativity falls until pressure 31 GPa, when it becomes positive. This material depicts the transition from an indirect band gap at ambient pressure to a direct band gap that accelerates electron valence-to-conduction band transition. The band gap rises to 7 GPa, then falls to 1.49 eV at 50 GPa. The PDOS explains that the states that contribute to creating VBM and CBM changes in overlapping status and value which leads to such behavior of electronic nature. Optical properties show a stronger response at 50 GPa pressure, with ε 1 ( ω ) and ε 2 ( ω ) exhibiting similar behavior and a maximum value of nearly 10. However, ε 1 ( ω ) peaks in the visible light zone, while ε 2 ( ω ) peaks in the ultraviolet zone. This means the material absorbs and retains visible and ultraviolet radiation at its optimal level. Mechanical and elastic parameters were determined using finite strain theory. Born stability confirms mechanical stability since C 11 , C 44 , C 11 − C 12 , and C 11 + 2 C 12 have positive values and remain positive as pressure increases. Elastic moduli such bulk modulus ( B ), shear modulus ( G ), and Young’s modulus ( E ) indicate moderate hardness and resistance to pressure. Additionally, Poisson’s ratio ( υ ), Pugh’s ratio, and Cauchy pressure ( σ ) indicate ductility at ambient pressure, since they align with boundary values of υ (0.2959 > 0.26), σ (0.92) (positive), and B / G (2.23 > 1.75) (at ambient pressure). Increased pressure enhances ductility.
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