Abstract
The structural, elastic, electronic, magnetic, optical and thermoelectric properties of cubic double perovskite Pb2FeTaO6 have been investigated using self-consistent ab-initio calculation through full-potential linearized augmented plane wave (FP-LAPW) method within the frame work of the spin-polarized density functional theory (DFT), considering generalized gradient approximation (GGA) described by Perdew–Burke–Ernzerhof (PBE), GGA + U and mBJ-GGA. The obtained results show the anisotropic nature of Pb2FeTaO6, which is also stable in the ferromagnetic state; the electronic properties show a half-metallic behavior using GGA and GGA + U and a semiconducting one with TB-mBJ, magnetic moments, optical results and thermoelectric efficiency are also discussed in this study. All the results ensure the efficiency of this compound in optoelectronic devices.
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