First principles study of the structural, elastic, magneto-electronic and thermoelectric properties of double perovskite Ba2ZrFeO6 in ferrimagnetic phase

In this work, we employed the full-potential linearized augmented plane wave (FP-LAPW) method to study the stability, magneto-electronic and thermoelectric properties of double perovskite Ba2ZrFeO6. For the exchange correlation potential, the generalized gradient approximation (GGA) as well as taking into account the on-site Coulomb repulsive interaction (GGA + U). The phase stability calculation of Ba2ZrFeO6 predicts its stability in a cubic geometry (space group Fm-3m) with a ferrimagnetic (FiM) state. We computed various ground state properties including lattice parameters, elastic constants, bulk modulus, and pressure derivatives. Regarding the magneto-electronic properties, our findings using the GGA method indicate that Ba2ZrFeO6 exhibits metallic behavior with a total magnetic moment of −2.0 μB. However, with the incorporation of the GGA + U method, the nature of Ba2ZrFeO6 undergoes a significant transformation. It transitions into a half-metallic (HM) state with a direct band gap of 1.98 eV (Γ-Γ) in the spin-up channel, and the magnetic moment becomes −4.0 μB. The calculated bulk modulus-to-shear modulus ratio is 1.432, suggesting that the compound displays a brittle nature. The anisotropic factor implies isotropy in Ba2ZrFeO6. Finally, we computed the thermoelectric responses to explore the potential of Ba2ZrFeO6, and we present a detailed analysis of the results.