The halide perovskite materials are being studied owing to their significant optical and thermoelectric properties and attractive applications in solar cells, LEDs, magnetic, optoelectronic, and temperature-resistive devices. Therefore, the electronic, structural, and thermodynamic properties of Cs2NiF6 have been examined utilizing the WIEN2k code's full-potential linearized augmented plane wave (FP-LAPW) approach based on the DFT. Cs2NiF6 crystallizes in the cubic structure, space group Fm-3m (225). Its band profile shows a semiconducting nature with a band gap of 1.79 eV. Further, we have estimated thermodynamic parameters such as bulk modulus, Debye temperature, and thermal expansion coefficient in temperatures varying from 0 to 1200K and pressures from 0 to 30 GPa using the QHD model.
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