Theoretical prediction of doping iron ions effect on the optoelectronic and magnetic cobalt-based perovskite (Co_1-xFe_xScO₃)

Abstract The ab-initio framework has taken place by means of the Full-potential Linear Augmented Plane-Wave (FP-LAPW) method, using the modified Becke-Johnson exchange potential approximation. This modified method was carried out to study the effects of doping iron ions on the structural, electronic, magnetic, and optical properties of CoScO 3 perovskite compound. Doping Fe ions have formed a nonstoichiometric perovskite Co 1-x Fe x ScO 3 where x = 0, 0.25, 0.50, 0.75, and 1. all doped compounds crystallized in a tetragonal lattice due to the Jahn-Teller effect, while the lattice constant was calculated and found to vary between the value of the two pure compounds. Meanwhile, the stabilities of the studied compounds are shown in the negative values of the formation energy. The magnetic moment was calculated and the whole compounds showed a ferromagnetic behavior. Co 1-x Fe x ScO 3 perovskite is a potential candidate for spintronic application due to the presence of the half metallic behavior. All optical spectrums including dielectric function, absorption coefficient, reflectivity and refractivity index, and energy loss function show remarkable features for the proposed perovskites.

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