Abstract
In this work, we report the results of theoretical calculations on structural, electronic, optical and thermodynamic properties of SrFCuTe compound using full-potential linearized augmented plane-wave (FP-LAPW) method and quasi-harmonic Debye model. The generalized gradient approximation as proposed by Wu-Cohen (GGA-WC) and Tran-Blaha modified Becke-Johnson exchange potential are adopted for the treatment of the electron exchange-correlation interaction. Our calculated structural parameters are in good consistence with other available experimental and theoretical ones. The band gap computed with mBJ potential is 2.137 eV and the bonding in [Sr2F2]2+ and [Cu2Te2]2− blocks is ionic and covalent, respectively. Meanwhile the spin-orbit coupling does not play important role on electronic properties of studied material. The optical properties of SrFCuTe such as reflectivity R(ω), absorption coefficient α(ω), refractive index n(ω) and optical conductivity σ(ω) are derived from its complex dielectric function which is calculated from the band structure obtained with mBJ potential. Finally, the thermodynamic properties including bulk modulus B, heat capacities Cv and Cp, Debye temperature ΘD and thermal expansion α of SrFCuTe are calculated and analyzed in detail.
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