Enhancement in physical properties of Pb-Based Perovskite Oxides (PbGeO₃): Ab initio Calculation

2023/01/31 by M. Agouri, A. Waqdim, Agouri, M. +11
Engineering · Materials Science · #Perovskite Materials and Applications #Thermal Expansion and Ionic Conductivity #Solid-state spectroscopy and crystallography

paper · pdf · doi:10.48550/arxiv.2301.13493

Abstract

In the present paper, the electronic, structural, thermodynamic, and elastic properties of cubic PbGeO₃ perovskite oxide are presented and computed using the WIEN2K code. The structural properties have been evaluated and they are in good agreement with the theoretical and experimental data. A phonon dispersion is made and it reveals that the cubic PbGeO₃ perovskite is dynamically stable. In addition, the electronic properties of PbGeO₃ shows an opening gap energy, meaning a semiconductor behavior with an indirect band gap equal to 1.67 eV. Moreover, the obtained elastic constants of cubic PbGeO₃ satisfy Born's mechanical stability criteria, and this indicates that our compound behaves as a stable ductile material. The temperature-pressure effects on thermodynamic parameters are investigated using the Gibbs2 package. Finally, based on the obtained results about the cubic PbGeO₃ perovskite properties, we assume that this compound will have potential applications.

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