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    Wyświetlanie 1-2 z 2
    Tytuł:
    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.
    Powiązania:
    https://bibliotekanauki.pl/articles/2203753.pdf
    Data publikacji:
    2023
    Wydawca:
    Polska Akademia Nauk. Czytelnia Czasopism PAN
    Tematy:
    DFT
    thermodynamic phase diagram
    phonon
    electronic properties
    optical properties
    Opis:
    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.
    Źródło:
    Archives of Metallurgy and Materials; 2023, 68, 1; 331--338
    1733-3490
    Pojawia się w:
    Archives of Metallurgy and Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Mechanic, Half-Metallic and Thermoelectric Properties of the PdZrTiAl under pressure: A DFT study
    Autorzy:
    Parsamehr, S.
    Boochani, A.
    Sartipi, E.
    Amiri, M.
    Solaymani, S.
    Naderi, S.
    Aminian, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/354036.pdf
    Data publikacji:
    2020
    Wydawca:
    Polska Akademia Nauk. Czytelnia Czasopism PAN
    Tematy:
    PdZrTiAl
    half-metal
    thermoelectric
    elastic constants
    DFT
    Opis:
    The half-metallic, mechanical, and transport properties of the quaternary Heusler compound of PdZrTiAl is discussed under hydrostatic pressures in the range of –11.4 GPa to 18.4 GPa in the framework of the density functional theory (DFT) and Boltzmann quasi-classical theory using the generalization gradient approximation (GGA). By applying the stress, the band gap in the minor spin increases so that the lowest band is obtained 0.25 eV at the pressure of –11.4 GPa while the maximum gap is calculated 0.9 eV at the pressure of 18.4 GPa. In all positive and negative pressures, the PdZrTiAl composition exhibits a half-metallic behavior 100% spin polarization at the Fermi level. It is also found that applying stress increases the Seebeck coefficient in both spin directions. In the minority spin, the n-type PdZrTiAl, the power factor (PF) for all the cases is greater in the equilibrium state than the strain and stress conditions whereas in the majority spin, the PF value of the stress state is greater than the other two. The non-dimensional figure of merit (ZT) is significant and is about one in spin down in the room temperature for the all pressure states that it remains on this value by applying pressure. The obtained elastic constants indicate that the PdZrTiAl crystalline structure has a mechanical stability. Based on the Yong (E), Bulk (B) and shear (G) modulus and Poisson (n) ratio, the brittle-ductile behavior of this compound has been investigated under pressure. The results indicate that PdZrTiAl has a ductile nature and it is a stiffness compound in which elastic and mechanical instability increases by applying strain.
    Źródło:
    Archives of Metallurgy and Materials; 2020, 65, 1; 459-470
    1733-3490
    Pojawia się w:
    Archives of Metallurgy and Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-2 z 2

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