New theoretical investigation on the electronic structure and magnetic interaction for both cubic SrFeO3 and CaFeO3 oxides: Comparison between GGA and GGA + U approaches

• Different configurations are investigated.
• DFT + U − GGA + U description is given.
• Both oxides exhibit the G-AFM behavior.

Very recently, the spin effect and the magnetic interaction in the solid have played an important role to show specifics properties for sciences material, especially for the magnetic oxides with AFeO3 or AMnO3 systems (Fe–O–Fe, Mn–O–Mn bonds), whereas the magnetic moment coexist and gives differences between structures and solids. For more comprehension, we investigate both SrFeO3 and CaFeO3 oxides to show their structural, electronic and magnetic properties also we give a special attention to the spin effect using a comparison between two approaches GGA and GGA + U based respectively on the DFT and DFT + U theories. The U-Hubbard Hamiltonian added in the DFT + U basis has ameliorated the obtained results. The magnetic moment for different magnetic configurations (ferromagnetic FM, A-type anti-ferromagnetic A-AFM, and G-type anti-ferromagnetic G-AFM) for the cubic structure is discussed. The equilibrium lattices (a, c in Å), bulk modulus (B, in GPa), and its pressure derivatives (B′) are computed, the present results agree very well with the theoretical and experimental data. The GGA + U is more efficient than the GGA. Both oxides SrFeO3 and CaFeO3 exhibit the G-AFM behavior.

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