Magneto‐Optoelectronic Investigation of Rare Earth‐Based Ba<sub>2</sub>Dy(Ta,Bi)O<sub>6</sub> Double Perovskites
Mudassir Ishfaq, Nasarullah, Shatha A. Aldaghfag, Muhammad Zahid, Misbah Misbah, Muhammad Yaseen, Haitham Elhosiny Ali
Abstract
Herein, two barium‐based double perovskites, Ba 2 DyTaO 6 and Ba 2 DyBiO 6 , have been investigated using density functional theory with the modified Becke–Johnson potential to explore their geometric, magnetic, and optoelectronic attributes. The calculations, including formation enthalpies and tolerance factors, confirm structural and thermodynamic stability of both compounds. The results reveal half‐metallic behavior, with a bandgap present in spin‐up channel and metallic bands in the spin‐down channel for both materials. Specifically, Ba 2 DyTaO 6 exhibits a spin‐up bandgap of 4.60 eV, while Ba 2 DyBiO 6 has 3.0 eV in the spin‐up channel, indicating their semiconducting nature in this spin orientation. Magnetic properties are dominated by the Dy‐4 f states, yielding a stable ferromagnetic nature with a magnetic moment around 5.0 μ B . Both compounds display strong absorbance in the UV spectrum, regarding these double perovskites as promising contenders for optical devices, UV filters, and spintronic applications. The study highlights the potential of these materials in combining optical and magnetic properties for multifunctional device applications.