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

TL;DR

This study uses ab initio calculations to analyze the electronic, structural, thermodynamic, and elastic properties of cubic PbGeO3 perovskite oxide, revealing its stability, semiconductor behavior, and potential applications.

Contribution

First comprehensive ab initio analysis of PbGeO3 perovskite's properties, confirming stability and exploring its potential for practical applications.

Findings

PbGeO3 is dynamically stable with a phonon dispersion analysis.

It exhibits an indirect band gap of 1.67 eV, indicating semiconductor behavior.

Elastic constants satisfy stability criteria, showing ductile nature.

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.