Etude ab-initio des propriétés structurales, optoélectroniques et magnétiques des composés Heusler type A3-xBxC

Abstract

We studied Full Heusler materials using the method of plane waves full potential linearized augmented (FP- LAPW ) based on density functional theory (DFT ) implemented in the WIEN2k code, to determine the structural properties electronic, magnetic and optical properties of compounds Co2MSi (M=Cr, Mn, Fe) . The potential for exchange and correlation is treated by various approximations (LSDA, LSDA + U, and hybrid functional EECE). This study allows us to understand the effect the Hubbard interaction and hybrid exchange on electronic and optical properties, and magnetic properties. The results are in close to available experimental values and are represented and interpreted.