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Thermodynamic Phase Diagram and Phonon stability, Electronic and Optical Properties of FeVSb: A DFT study

Bagheri A., Boochani A., Masharian S. R., Jafarpour F. H.

Archives of Metallurgy and Materials

2023

Vol. 68, iss. 1

331--338

Mechanical, electronic, thermodynamic phase diagram and optical properties of the FeVSb half-Heusler have been studied based on the density functional theory (DFT) framework. Studies have shown that this structure in the MgAgAs-type phase has static and dynamic mechanical stability with high thermodynamic phase consistency. Electronic calculations showed that this compound is a p-type semiconductor with an indirect energy gap of 0.39 eV. This compound’s optical response occurs in the infrared, visible regions, and at higher energies its dielectric sign is negative. The Plasmon oscillations have occurred in 20 eV, and its refraction index shifts to zero in 18 eV.