Abstract
The authors have analyzed the structural, magneto‐electronic, mechanical, and thermophysical properties of barium based Ba2ZnReO6 double perovskite using ab‐initio method. The structural characterization in all possible magnetic and non‐magnetic phases with band profile display Fm‐3m as stable phase. The optimized lattice parameter is 8.080 Å with an indirect band gap of 2.49 eV in GGA + U calculation method, showing good agreement with experimental results. In order to confirm its robustness against external forces, mechanical stability is also checked. The various elastic moduli describe it as ductile with near to isotropic nature. Temperature variation in the range of 0–15 K is used to confirm its half‐metallic nature at the Fermi level, where Seebeck coefficient, electrical conductivity, and thermal conductivity are computed. The occurrence of perfect half‐metallic nature possibly will make its potential stand for application in spintronic devices.
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