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.
