This study aimed to investigate new double perovskite oxides in search of new promising functional material with properties of interest for high density storage applications. The crystal structure, magnetic, electronic and magneto-optical properties of the rare-earth-based double perovskites Ba 2 B’RuO 6 (B’= Er, Tm) were investigated through full-potential linearized augmented plane wave method (FP - LAPW) within the context of density functional theory (DFT) in Wien2k code. We used generalized gradient approximation GGA and GGA + U approaches to calculate magneto-optical properties, including spin-orbit coupling due to 4f and 4d-electrons. The obtained DFT-optimized structures was cubic (space group: Fm3̄m), and the calculations (GGA + U) showed that the compounds Ba 2 ErRuO 6 is semiconductor and the Ba 2 TmRuO 6 is half-metal. The magneto-optical Kerr effect (MOKE) showed pronounced peaks at angles of 17.7° and 5.6° for an energy around 0.2 eV for both compounds, which could potentially have important applications in the infrared region or for blue and violet radiation.
Due to their outstanding optoelectronic characteristics, ternary chalcogenides are an attractive choice for absorbers of visible light. Here, a novel family of ternary chalcogenides, Ba2ZnY3 (Y = S, Se, Te),...
Transition-metals dichalcogenides have great potential to be used as photoconductors and in optoelectronic devices. Using density functional theoretical calculations, we investigated the electronic structural, optical, and thermoelectric properties of Tungsten-based...
The highly successful generalized gradient approximations PBE-GGA and GGA+U were employed to study in addition to the crystal structure, the electronic, magnetic, and optical properties of the double perovskite material noted Ba2GdRuO6. For this purpose, the use of first principle calculation, which is considered a significant tool to investigate the properties of this kind of materials, could provide a better understanding of their possible potential applications. The stability of this new material of cubic form is validated by optimizing its structure, and tolerance factor. The electronic structure of Ba2GdRuO6 shows its semiconductor behavior, which provide band gaps energy values of 1.024 eV and 1.316 eV for both GGA and GGA+U approximations, respectively. The antiferromagnetic phase originated from the strong magnetization between the Gd-4 f and Ru-4d orbitals producing a magnetic moment equal to 3.99 µB. Furthermore, its optical properties exhibit a high optical conductivity of 105(W.cm)−1, an ideal band gap energy, high dielectric constants, and a strong light absorption coefficient in the visible and UV electromagnetic spectrum, making this newly designed material a promising candidate for high optoelectronic performance perovskite solar cells.
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.
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