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Abstract Employing density functional theory within the Wien2k code, first‐principle calculations are conducted to explore the impact of applied pressure up to 80 GPa on the structural, mechanical, thermal, and electronic characteristics of BaPbO 3 . Demonstrating metallic behavior with ductile attributes, BaPbO 3 exhibits a decreasing anisotropic nature under escalating pressure. Evaluation of cubic elastic constants, optimization curves, and enthalpy of formation indicates the compound's mechanical and thermodynamic stability under high pressure conditions. Calculated values of C 11 and C 44 reflect heightened resistance to unidirectional compression and increased stiffness under pressure. These mechanical properties position BaPbO 3 as a promising candidate for diverse industrial applications across varying pressure ranges, including utilization in piezoelectric materials (0–20 GPa) and high‐pressure sensors. Additionally, charge density contours suggest a combination of ionic (Ba─Pb) and covalent bonding (Pb─O) within the compound's constituent atoms. The material can exhibit potential applications as a piezoelectric sensor at 0–20 GPa, high‐pressure actuators ≈20 GPa, and as a high melting temperature resistive substrate for laser welding and cutting materials.
Alathlawi et al. (2024) studied this question.