Insight view of double perovskites <scp> Ba ₂ XNbO ₆ </scp> (X = Ho,Yb) for spintronics and thermoelectric applications

Considering accelerated discovery of half-metallic alloys has substantially created a research curiosity due to their potential technological considerations and multi-functional applications. In this work, we have delivered a theoretical overview on experimentally determined Ba2XNbO6 (X = Ho,Yb) alloys first time to understand their basic structural chemistry and other physical properties by Density Functional Theory (DFT). The exploitation of the Birch-Murnaghan equation to obtain their lattice parameters, designates a clear-cut consistency with the experimental results. Quantum description of identifying electronic structures of Ba2XNbO6 (X = Ho,Yb) is achieved by the insertion of Generalised gradient approximation (GGA), Hubbard correlation correction (GGA + U) and Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The exhibition of spin-polarisation creates ferromagnetism of (4 and 1) μB respectively has been put forwarded in this report. Moreover, phonon dispersions decisively certifies the dynamical stability by using density functional perturbation theory (DFPT). The Seebeck coefficient of Ba2HoNbO6 (Ba2YbNbO6) obeys half-metallic trend with their outcomes values at room temperatures −347.65 μV/K (−261.11 μV/K) in spin-up and −69.29 μV/K (3.42 μV/K) in spin-dn respectively. The summed-up properties catch a magnificent and dynamic view to see these alloys in spintronics and thermoelectric progressive technologies.

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