Enhancement in physical properties of Pb-Based Perovskite Oxides ($PbGeO_{3}$): Ab initio Calculation

Abstract

In the present paper, the electronic, structural, thermodynamic, and elastic properties of cubic $PbGeO_{3}$ 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 $PbGeO_{3}$ perovskite is dynamically stable. In addition, the electronic properties of $PbGeO_{3}$ 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 $PbGeO_{3}$ 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 Gibbs$2$ package. Finally, based on the obtained results about the cubic $PbGeO_{3}$ perovskite properties, we assume that this compound will have potential applications.