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AbstractAbstract
[en] The structural, electronic and magnetic properties of the cubic GdCrO3 perovskite are investigated by mean the full-potential linearized augmented plane wave method based on the density functional theory. Three approximations have been used: 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. The obtained results of spin-polarized band structure and density of states show a metallic character of GdCrO3 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 GdCrO3 is an excellent candidate to spintronic applications
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Journal Article
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Indian Journal of Physics (Online); ISSN 0974-9845;
; v. 92(7); p. 847-854

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