Structural and mechanical stabilities, electronic, magnetic and thermophysical properties of double perovskite <scp> Ba ₂ LaNbO ₆ </scp> : Probed by <scp>DFT</scp> computation

The potential of a material to switch the squander heat into electricity depends on the magnitude of conductivities and the Seebeck coefficient. In this comprehensive report, we have made an effort to simulate the properties of Ba2LaNbO6 within the instructions of density functional theory. The exchange-correlation potential is probed through local density approximation and generalized gradient approximation. The modified Becke-Johnson potential was also incorporated. The mechanical and structural stabilities are defined through the computation of elastic constants and optimization of total energy, respectively. The computed lattice parameters are consistent with the experimentally reported results. Band structure and energy state distribution plots portray the semiconducting behavior for Ba2LaNbO6. The thermoelectric effectiveness of Ba2LaNbO6 is predicted by computing parameters like the Seebeck coefficient, the figure of merit. The Seebeck coefficient exhibits pronounced peaks on either side of the Fermi level while ZT peaks have a value close to unity.

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