Pressure-Induced Effects on BaPbO3: A Prospectively Valuable Material for Piezoelectric Applications via DFT

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 BaPbO₃. Demonstrating metallic behavior with ductile attributes, BaPbO₃ 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 C₁₁ and C₄₄ reflect heightened resistance to unidirectional compression and increased stiffness under pressure. These mechanical properties position BaPbO₃ 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.