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

• Autorzy: Bagheri A. , Boochani A. , Masharian S. R. , Jafarpour F. H.

Identyfikatory

DOI

10.24425/amm.2023.141509

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

DFT; thermodynamic phase diagram; phonon; electronic properties; optical properties

• Wydawca: Institute of Metallurgy and Materials Science of Polish Academy of Sciences ; Committee of Materials Engineering and Metallurgy of Polish Academy of Sciences
• Czasopismo: Archives of Metallurgy and Materials
• Rocznik: 2023
• Tom: Vol. 68, iss. 1
• Strony: 331--338
• Opis fizyczny: Bibliogr. 36 poz., rys., tab., wzory

Twórcy

autor

Bagheri A.

• Department of Physics, Hamedan Branch, Islamic Azad University, Hamedan, Iran

autor

Boochani A.

• Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran

autor

Masharian S. R.

• Department of Physics, Hamedan Branch, Islamic Azad University, Hamedan, Iran

autor

Jafarpour F. H.

• Physics Department, Bu-Ali Sina University, 65174-4161 Hamedan, Iran

Bibliografia

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