Pressure‐Induced Effects on BaPbO3: A Prospectively Valuable Material for Piezoelectric Applications via DFT
Hussain J. Alathlawi,
Saad Tariq,
Mawaheb Al‐Dossari
et al.
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 sta… Show more
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