Group-I lead oxide X₂PbO₃ (X = Li, Na, K, Rb, and Cs) glass-like materials for energy applications: a hybrid-DFT study.

ABSTRACT: Pb-based compounds have garnered considerable theoretical and experimental attention due to their promising potential in energy-related applications. In this study, we explore the glass-like alkali metal lead oxides X₂PbO₃ (X = Li, Na, K, Rb, Cs) and assess their suitability for piezoelectric and thermoelectric applications. First-principles calculations were performed using hybrid density functional theory (DFT), incorporating B3LYP, HSE06, and PBE0 functionals. Among these, PBE0 is identified as the most accurate, yielding lattice parameters in close agreement with experimental data. Structural stability was confirmed through the evaluation of thermal, mechanical, and formation energies. For the non-centrosymmetric orthorhombic phase Cmc2₁-X_2<

SUBMITTER: Zosiamliana R 

PROVIDER: S-EPMC12713738 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature