2021
DOI: 10.21203/rs.3.rs-206716/v1
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Scrutinizing the Stability and Exploring the Dependence of Thermoelectric Properties on Band Structure of 3d Metal-Based Double Perovskites: An ab-initio Analysis

Abstract: Through the conventional DFT computation, we have designed new oxide double perovskites Ba2BNiO6 (B = Fe and Co). The structural and thermodynamic stabilities are defined by optimizing the crystal energy and determination of tolerance factor and cohesive energies. Thereafter, at the optimized lattice constant, we have explored the different physical properties. The GGA+mBJ electronic band-structure depicts the semiconducting nature for Ba2CoNiO6 while half-metallic with 100% spin polarization for Ba2FeNiO6. Th… Show more

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