Abstract
This study explores theferromagnetic semiconducting nature of Na2ReX6 (X = Cl and Br) double perovskites utilizing WIEN2k code. The lattice constant increases from 9.88, and 10.52 Å, and computed elastic constants, Poisson, and Pugh’s ratio validate their mechanical stability. In addition, the electronic band structure demonstrates a ferromagnetic semiconducting nature with a large band gap of 3.8 and 3.0 eV, and thevalue of themagnetic moment is witnessed as 3.0 μB which is suitable for their spintronic applications. The ZT value is noticed as 0.75 and 0.76 illustrating their potential for thermoelectric applications.
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