Etude structurale, électronique et élastique des composés BaIr et BaPb par Ab-initio

Abstract

In this work, we studied the structural, electronic (band structure, state density) and elastic properties of BaIrO_3 compounds and BaPbO_(3) using the pseudopotential and plane wave (PW) method as part of the DFT, while considering the generalized gradient approximation (GGA) and the local density approximation (LDA) implemented in the CASTEP code In this conclusion, we would like to make the following important points : we have dealt with the structural properties that characterize the ground state of the system or we have found a good agreement with the experimental theoretical values obtained previously - In addition, the analysis of the band structure and the density of total (TDOS) and partial (PDOS) states predicts that the compounds BaIrO_3 and BaPbO_3 exhibit metallic behavior Finally, from our calculations by the CASTEP code it is clear that the latter is a very powerful code in processing and can be used to study all the properties of the materials that we hope to start in the future