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    Wyświetlanie 1-8 z 8
    Tytuł:
    Ab Initio Study of Structure, Electronic and Magnetic Properties of YFe5 Phase Compound in the DFT Formalism
    Autorzy:
    Gruszka, K.
    Nabiałek, M.
    Noga, T
    Powiązania:
    https://bibliotekanauki.pl/articles/352079.pdf
    Data publikacji:
    2016
    Wydawca:
    Polska Akademia Nauk. Czytelnia Czasopism PAN
    Tematy:
    DFT
    magnetism
    electronic structure
    structural parameters
    Opis:
    Paper presents results of studies on structural, electronic and magnetic properties of YFe5 compound using density functional theory (DFT) approach. The GGA functional with ultrasoft pseudopotentials were used as implemented in Quantum Espresso software. The structure of YFe5 compound was examined in three different states namely nonmagnetic, antiferromagnetic and ferromagnetic. Also two antiferromagnetic configurations were considered. From the total energy viewpoint the most likely ferromagnetic configuration is favorable. In order to achieve mentioned aims we present projected density of states, electronic band structure and Löwdin population analysis studies results.
    Źródło:
    Archives of Metallurgy and Materials; 2016, 61, 1; 369-374
    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
    Tytuł:
    Surface Effect on Electronic, Magnetic and Optical Properties of PtCoBi Half-Heusler: A DFT Study
    Autorzy:
    Rezazadeh, Hamed
    Hantehzadeh, Mohamadreza
    Boochani, Arash
    Powiązania:
    https://bibliotekanauki.pl/articles/2048803.pdf
    Data publikacji:
    2022
    Wydawca:
    Polska Akademia Nauk. Czytelnia Czasopism PAN
    Tematy:
    PtCoBi
    [001] film
    DFT
    electronic property
    optical property
    Opis:
    The electronic, magnetic, and optical properties of PtCoBi half-Heusler compound [001] surfaces and its bulk state have been investigated in the framework of density functional theory using GGA approximation. The half-metallic behaviors of CoBiterm, CoPt-term and PtBi-term decrease with respect to its bulk state. The spin polarization at the Fermi level is 73.2% for the bulk state, and it is -64.4% and -64.1% for the CoBi-term and PtBi-term, respectively while less polarization has been observed for the CoPt-term. All terminations have given almost similar optical responses to light. Plasmon oscillations for the terminations occur in the range of 12.5 to 14.5 eV (21 to 22 eV) along xx (zz), and it occurs at 23 eV for the bulk state. The refractive index for the bulk and all three terminations is very high in the infrared and visible areas, meaning a very strong metallic trend in these compounds. The phenomenon of super-luminance occurs for the incident light with energy exceeding 5.5 eV for all three terminations, and it occurs in the range of 10 eV for the bulk mode. These terminations show transparent behavior after the energy of 10 eV.
    Źródło:
    Archives of Metallurgy and Materials; 2022, 67, 1; 155-166
    1733-3490
    Pojawia się w:
    Archives of Metallurgy and Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    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:
    Enhancement of Thermoelectric Efficiency and Optical Properties of Hydrogen Absorption in SiC:Mn Nanotube
    Autorzy:
    Shahraki, Amir Toofani
    Gol, Heydar Ali Shafiei
    Kimiagar, Salimeh
    Dehnavi, Naser Zare
    Powiązania:
    https://bibliotekanauki.pl/articles/2106575.pdf
    Data publikacji:
    2022
    Wydawca:
    Polska Akademia Nauk. Czytelnia Czasopism PAN
    Tematy:
    DFT
    SiC:Mn-H NT
    electronic property
    thermometric
    optical property
    Opis:
    The effects of hydrogen absorption and manganese substitution on structural, electronic, optical, and thermoelectric properties of silicon-carbon nanotubes (SiCNT) are studied using the density functional theory and the GGA approximation. An examination of the PDOS curves and the electronic band structure showed that the Mn substitution leads to an increase in magnetic anisotropy and the occurrence of semi-metallic behavior and that the hydrogen absorption shifts the band gap toward the lower energies. A study of these nanostructures’ thermoelectric behavior reveals that the H absorption leads to a significant escalation in the figure of merit of the SiCNT to about 1.6 in the room temperature range. The effects of the H absorption on this nanotube’s optical properties, including the dielectric functions and its absorption spectra, are also investigated.
    Źródło:
    Archives of Metallurgy and Materials; 2022, 67, 2; 397--403
    1733-3490
    Pojawia się w:
    Archives of Metallurgy and Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    The Mechanism of Redox Reaction between Palladium(II) Complex Ions and Potassium Formate in Acidic Aqueous Solution
    Autorzy:
    Wojnicki, M.
    Podborska, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/356614.pdf
    Data publikacji:
    2017
    Wydawca:
    Polska Akademia Nauk. Czytelnia Czasopism PAN
    Tematy:
    analysis
    spectrophotometry
    palladium
    chloride
    speciation
    TD-DFT
    recycling
    recovery
    kinetics
    formate
    Opis:
    The kinetics studies of redox reaction between palladium(II) chloride complex ions and potassium formate in acidic aqueous solutions was investigated. It was shown, that the reduction reaction of Pd(II) is selective in respect to Pd(II) complex structure. The kinetic of the process was monitored spectrophotometrically. The influence of chloride ions concentration, Pd(II) initial concentration, reductant concentration, ionic strength as well as the temperature were investigated in respect to the process dynamics. Arrhenius equation parameters were determined and are equal to 65.8 kJ/mol, and A = 1.12×1011 s-1.
    Źródło:
    Archives of Metallurgy and Materials; 2017, 62, 2A; 737-745
    1733-3490
    Pojawia się w:
    Archives of Metallurgy and Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    The Ru Impurity Effect on Electronic, Optical and Thermoelectric Properties of MoS2 Nano-Sheet: a DFT Study
    Autorzy:
    Dezfuli, Firouzeh Motamad
    Boochani, Arash
    Parhizgar, Sara Sadat
    Darabi, Elham
    Powiązania:
    https://bibliotekanauki.pl/articles/2049711.pdf
    Data publikacji:
    2021
    Wydawca:
    Polska Akademia Nauk. Czytelnia Czasopism PAN
    Tematy:
    MoS2Ru nano-sheet
    DFT
    electronic properties
    optical properties
    thermoelectric properties
    Opis:
    The electronic, optical and thermoelectric properties of MoS2 nano-sheet in presence of the ru impurity have been calculated by density functional theory framework with generalized gradient approximation. The MoRuS2 nano-sheet electronic structure was changed to the n-type semiconductor by 1.3 eV energy gap. The optical coefficients were shown that the loosing optical energy occurred in the higher ultraviolet region, so this compound is a promising candidate for optical sensing in the infrared and visible range. The thermoelectric behaviors were implied to the good merit parameter in the 100K range and room temperatures and also has high amount of power factor in 600K which made it for power generators applications.
    Źródło:
    Archives of Metallurgy and Materials; 2021, 66, 2; 461-468
    1733-3490
    Pojawia się w:
    Archives of Metallurgy and Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Critical Assessment Of The Issues In The Application Of Hilbert Transform To Compute The Logarithmic Decrement
    Krytyczna analiza zastosowań transformaty Hilberta do obliczeń logarytmicznego dekrementu tłumienia
    Autorzy:
    Majewski, M.
    Magalas, L. B.
    Powiązania:
    https://bibliotekanauki.pl/articles/353996.pdf
    Data publikacji:
    2015
    Wydawca:
    Polska Akademia Nauk. Czytelnia Czasopism PAN
    Tematy:
    logarithmic decrement
    internal friction
    mechanical spectroscopy
    Hilbert transform
    envelope
    interpolated discrete Fourier transform DFT
    dekrementacja logarytmiczna
    tarcie wewnętrzne
    spektroskopia mechaniczna
    transformacja Hilberta
    obwiednia
    interpolowana dyskretna transformata Fouriera DFT
    Opis:
    The parametric OMI (Optimization in Multiple Intervals), the Yoshida-Magalas (YM) and a novel Hilbert-twin (H-twin) methods are advocated for computing the logarithmic decrement in the field of internal friction and mechanical spectroscopy of solids. It is shown that dispersion in experimental points results mainly from the selection of the computing methods, the number of oscillations, and noise. It is demonstrated that conventional Hilbert transform method suffers from high dispersion in internal friction values. It is unequivocally demonstrated that the Hilbert-twin method, which yields a ‘true envelope’ for exponentially damped harmonic oscillations is superior to conventional Hilbert transform method. The ‘true envelope’ of free decaying strain signals calculated from the Hilbert-twin method yields excellent estimation of the logarithmic decrement in metals, alloys, and solids.
    Do estymacji logarytmicznego dekrementu tłumienia w spektroskopii mechanicznej i w badaniach tarcia wewnętrznego ciał stałych zarekomendowano w pracy następujące metody obliczeniowe: metodę parametryczną OMI (Optimization in Multiple Intervals), metodę Yoshida-Magalas (YM) i nową metodę Hilbert-twin (H-twin). Wykazano, że dyspersja punktów eksperymentalnych logarytmicznego dekrementu tłumienia i tarcia wewnętrznego zdeterminowana jest przede wszystkim wyborem metody obliczeniowej, liczbą oscylacji i obecnością szumu w dyskretnych sygnałach odkształceń sprężystych badanych materiałów. Zastosowanie do obliczeń logarytmicznego dekrementu tłumienia klasycznej transformaty Hilberta powoduje bardzo dużą dyspersję punktów eksperymentalnych. W pracy wykazano, że metoda Hilbert-twin (transformata Hilberta zbliźniakowanego dyskretnego sygnału odkształceń sprężystych) po raz pierwszy umożliwia uzyskanie „prawdziwej obwiedni” wykładniczo tłumionych drgań harmonicznych próbki. Nowa metoda obliczeń „prawdziwej obwiedni” umożliwia bardzo dokładną estymację logarytmicznego dekrementu tłumienia w materiałach metalicznych i w ciałach stałych.
    Źródło:
    Archives of Metallurgy and Materials; 2015, 60, 2A; 1105-1108
    1733-3490
    Pojawia się w:
    Archives of Metallurgy and Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-8 z 8

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