Study of structural, electronic, and magnetic properties of rare-earth-based double perovskites

Abstract

this study aimed to explore the potential uses of new double perovskite oxides, which show promise as functional materials for high-density storage and optoelectronic applications. Our approach involved using first-principle calculations to examine the physical properties of these materials and gain a deeper understanding of their potential applications. Specifically, we focused on double perovskites based on rare earths, such as Ba2RERuO6 (RE= Er, Tm, Gd) and investigated their physical properties, including magnetic, structural, electronic, magneto-optical, and optical properties. To analyze these properties, we utilized the density functional theory (DFT) concept and employed the full-potential linearized augmented plane wave method (FP-LAPW). Initially, the optimized unit cell structure of three compounds shows a ferromagnetic cubic form with a space group of Fm¯3m. The electronic findings of Ba2GdRuO6 for GGA and GGA+U indicate a semiconductor nature. The high magnetism associated with the 4f of rare earth elements and the 4d of transition metals gives rise to the ferrimagnetic phase. Moreover, the optical properties of Ba2GdRuO6 exhibit ideal optical conductivity and an efficient absorption coefficient within the visible and ultraviolet range of electromagnetic radiation. The potential of this newly created material as a candidate for optoelectronic devices is promising. In the case of the second set of compounds, the (GGA + U) calculation showed that Ba2TmRuO6 is a half-metallic compound, while Ba2ErRuO6 is a semiconductor compound. For Ba2ErRuO6 and Ba2TmRuO6, the magneto-optical findings show giant peaks of the Kerr effect (MOKE) displayed at angles around 17.7 ◦ and 5.6 ◦ , respectively, approximately 0.2 eV. Respectively, these results indicate their potential applications in the infrared and UV regions.