Abstract
Ab initio calculations of Ag-based fluoroperovskite AgMF3 (M = Co and Ni) compounds are investigated using the full-potential linearized augmented plane wave method. Wien2k and BoltzTrap codes are used to calculate the different physical properties. The structural parameters of the present compounds are within reasonable agreement with previous calculations. This study shows that AgCoF3 and AgNiF3 are anisotropic, ductile, mechanically and thermodynamically stable␣compounds, where AgCoF3 is found to be stiffer and less compressible than AgNiF3. The spin-polarized electronic band structure illustrates that AgCoF3 is metallic, while AgNiF3 is a semiconductor with indirect (M–Г) band gap energy of 0.43 eV. The bonding force between atoms is found to be mainly ionic with some covalent nature. The total magnetic moment of AgCoF3 (3.04 μ B) is found to be higher than that calculated for AgNiF3 (2.00 μ B). Using the magnetic susceptibility calculations, AgCoF3 is classified as antiferromagnetic, whereas AgNiF3 is a ferromagnetic compound. The calculated static refractive index of AgCoF3 (3.85) and AgNiF3 (3.60) is inversely proportional with the energy band gap. Suitable␣applications are predicted for AgCoF3 and AgNiF3 based on their absorption and reflection properties. Furthermore, beneficial thermoelectric applications are expected for the present compounds due to their large Seebeck coefficient (\( S_{{{\rm{AgCoF}}_{ 3} }} = 2.92 \times 10^{3} \,\, \mu {\hbox{V/K}}\,\,{\hbox{and}}\,\,\,S_{{{\rm{AgNiF}}_{3} }} = 2.84 \times 10^{3} \,\,\mu {\hbox{V/K}} \)) and their thermoelectric power factor with respect to relaxation time (\( S^{2} \sigma /t_{{AgNiF_{3} }} = 1.11 \times 10^{9} \,\,{\hbox{W/K}}^{ 2} \,\,{\hbox{and}}\,\,S^{2} \sigma /t_{{AgNiF_{3} }} = 1.28 \times 10^{11} \,\,{\hbox{W/K}}^{ 2} \)).
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Acknowledgements
This work was supported by the Deanship of Scientific Research (DSR), King Abdulaziz University, Jeddah, under Grant No. (D-058-662-1438). The author, therefore, gratefully acknowledge the DSR technical and financial support.
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Mubarak, A.A. Ab initio Study of Ag-Based Fluoroperovskite AgMF3 (M = Co and Ni) Compounds. J. Electron. Mater. 47, 887–898 (2018). https://doi.org/10.1007/s11664-017-5871-4
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DOI: https://doi.org/10.1007/s11664-017-5871-4