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 CoScO3 perovskite compound. Doping Fe ions have
formed a nonstoichiometric perovskite Co1-xFexScO3 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.
Co1-xFexScO3 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.

Title

Materials Research Express

Publisher

IOP PUBLISHING LTD

Publisher Country

United Kingdom

Indexing

Thomson Reuters

Impact Factor

2.025

Publication Type

Both (Printed and Online)

Volume

9

Year

2022

Pages

19