Numerical Assessment of Physical Properties of Ba 2 DyTaO 6 Ferroelectric Rare Earth-Based Compound and Estimation of the Curie Temperature for Energy Harvesting and Spintronic Applications

Double perovskite materials are particularly well suited for energy applications because of their nontoxic, efficient, and environmentally advantageous characteristics. Using the full-potential linearized augmented-plane-wave approach, Ba 2 DyTaO 6 oxide double perovskite was thoroughly examined to investigate the microstructural, magnetic, and optoelectronic properties. The thermodynamic and structural stability was mapped by computing the phonon properties, tolerance factor, and octahedral factor, respectively, which revealed that Ba 2 DyTaO 6 was highly stable. The results were determined based on the electronic and magnetic properties obtained from the data. The band edges at the same symmetry points indicated that there was a direct bandgap in the (Γ V –Γ C ) direction in the majority spin, a value equal to 3.793 eV with an overlap in the minority spin. With an integer magnetic moment value of 5.00 μB, the Ba 2 DyTaO 6 compound exhibits half-metallic and ferromagnetic behavior. This research is the first of its kind in terms of optical properties. It can be concluded that the Ba 2 DyTaO 6 material has high absorption, and can be applied in future optoelectronic applications throughout a wide energy range of the light spectrum. Given the limited availability of theoretical and experimental data, the present investigation can provide value for future studies on this compound. Our findings can thus pave the way for additional investigations into the potential use of this oxide material in numerous chemical and physical applications intended for socioeconomic needs.