Structures Electroniques, Optiques et Magnétiques des Composés de Type Pérovskite AMnO3 (A=Ca, Sr et Ba) : Etude de premier principe

Abstract

We studied cubic perovskite materials using the method of plane waves full potential linearized augmented (FP- LAPW ) based on the theory of density functional theory (DFT ) implemented in the WIEN2k code, to determine the structural properties electronic, magnetic and optical AMnO3 compounds ( A = Ca, Sr, Ba) . The potential for exchange and correlation is treated by various approximations ( LSDA , LSDA + U, GGA, GGA + U, and BJ ) . This study allows us to understand the effect of the cation on the electronic and optical properties, and magnetic properties of a cell 40 atoms , the results are in agreement with the experimental values and are represented and interpreted.