Title: Exploring the structural, electronic, magnetic, and magneto-optical properties of double perovskites Ca₂TMIrO₆ (TM = Fe, Co) through first principles study
Author(s):

	I. Touaibia (Laboratory of Theoretical and Applied Physics (LPAT), Echahid Cheick Larbi Tebessi University, 12000 Tebessa, Algeria),
	A. Bouguerra (Laboratory of Physics of Matter and Radiation (LPMR), Department of Matter Sciences, University of Souk-Ahras, P. O. Box 1553, 41000 Souk-Ahras, Algeria),
	W. Guenez (Laboratory of Theoretical and Applied Physics (LPAT), Echahid Cheick Larbi Tebessi University, 12000 Tebessa, Algeria),
	F. Chemam (Laboratory of Theoretical and Applied Physics (LPAT), Echahid Cheick Larbi Tebessi University, 12000 Tebessa, Algeria)

This study is aimed at exploring the electronic, magnetic, and magneto-optical properties of double perovskites Ca₂FeIrO₆ and Ca₂CoIrO₆ with monoclinic structure (space group P21/c) in order to examine their potential applications in spintronic and photovoltaic devices. The calculations were done using the full-potential linearized augmented plane wave within the density functional theory. For the electronic exchange-correlation function, we used the generalized gradient approximation (GGA) and GGA+U (Hubbard potential), and spin-orbit coupling (SOC). The study showed that Ca₂FeIrO₆ and Ca₂CoIrO₆ exhibit a monoclinic structure (space group P21/c). The structure relaxation shows an antiferromagnetic behavior in both systems with a magnetic moment of about 6.00 μ_B for Ca₂FeIrO6 and 4.00 μ_B for Ca₂CoIrO₆ by using GGA+U approximation. The results of GGA and GGA+U predict the half-metallic behavior of Ca₂FeIrO₆ and Ca₂CoIrO₆. The magneto-optical polar Kerr effect (MOKE) was examined by studying the variation of Kerr and ellipticity rotation. The Kerr rotation angle is 1.3^º at 4.82 eV and -1.21^º at 4.3 eV, and the ellipticity angle is -1.21^º at 4.3 eV for Ca₂FeIrO₆. In the case of Ca₂CoIrO₆, the Kerr rotation angle is -1.04^º at 4.05 eV; the significant Kerr rotation in both compounds may suggest the application of these materials in optoelectronics bias. The named compounds have a potential application in the field of spintronics and its devices, such as in optoelectronics technologies.

Key words: double perovskites, Kerr effect, optical properties, wien2k

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