Etude de premier principe des propriétés magnétiques et électroniques de l’oxyde BaMnO3

Abstract

This memory presents an atomistic study of BaMnO3 perovskite oxides, by first principles calculations, within The Density Functional Theory (DFT). We studied cubic perovskite materials using the method of plane waves pseudo-potential linearized augmented (PPLAPW) implemented in the ABINIT code, to determine the structural, electronic and magnetic properties of BaMnO3 compound. The electron exchange-correlation energy is described by the Generalized Gradient Approximation (GGA). Perovskite oxides possess a wide variety of physical properties, which are potentially important for many technological applications. The main purpose of this study is to deeply understand the physics in BaMnO3, in order to explain the effect of the cation Mn on the electronic and magnetic properties of this system. The results are in agreement with the experimental and theatrical values.