First principle calculations of structural, electronic and magnetic properties of cubic GdCrO3 Perovskite

The structural, electronic and magnetic properties of the cubic GdCrO 3 perovskite are investigated by mean the full-potential linearized augmented plane wave method based on the density functional theory. We have used three approximations: the generalized gradient (GGA), the GGA + U, where U is on-site Coulomb interaction correction, and the modified Becke–Johnson (mBJ-GGA). Calculated Lattice parameters are where found to be in a very good agreement with experimental measurements. Our results of spin-polarized band structure and density of states show a metallic character of GdCrO 3 when using the GGA scheme, whereas a half-metallic ferromagnetic behavior is observed in both cases of GGA + U and mBJ-GGA approaches with an important total magnetic moment of 10.00 μB. The obtained results show that GdCrO 3 is an excellent candidate to spintronic applications.