First Principle Study of the Structural, Electronic, Magnetic and Magneto-optical Properties of Double Perovskites Ca 2 TMIrO 6 (TM=Fe, Co) Compounds

Abstract

This study aimed to explore the electronic, magnetic, and magneto-optical properties of double perovskites Ca2FeIrO6 and Ca2CoIrO6 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 µB for Ca2FeIrO6 and 4.00 µB for Ca2CoIrO6 by using GGA+U approximation. GGA and GGA+U computations predict half-metallic behavior for both. 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° at 4.82 eV and −1.21° at 4.3 eV, and the ellipticity angle is −1.21° at 4.3 eV for Ca2FeIrO6. In the case of Ca2CoIrO6, the Kerr rotation angle is −1.04° at 4.05 eV; the significant Kerr rotation in both 1 Springer Nature 2021 L A T E X template Properties of the Double Perovskites Ca 2 TMIrO 6 (TM=Fe, Co) compounds may suggest the application of these materials in optoelec-tronics bias. The named compounds have the potential application in the field of spintronics and its devices, as in optoelectronics technologies.