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Wyświetlanie 1-15 z 19
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:
Substitution mechanism of rare earths at fluorapatite characteristic sites : experimental and computational calculations
Autorzy:
Xie, Jun
Powiązania:
https://bibliotekanauki.pl/articles/24085936.pdf
Data publikacji:
2023
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
rare earth
phosphorite
doping
electronic properties
computational calculations
Opis:
Rare earths (REs) containing phosphate rock is a potential REs resource. The unclear occurrence mechanism of REs in phosphorite limits its further development and utilization. Fluorapatite (FAP) is the main REs-bearing target mineral in phosphorite, the microscopic mechanism of REs entering FAP still needs to be further studied from the electronic scale. In this paper, the doping mechanism of REs in FAP was studied by experiment combined with GGA+U calculation. The XRD, SEM, and FT-IR characterization results of hydrothermal synthesis products showed that REs (La, Ce, Nd, and Y) entered FAP crystal, and one of every 20 Ca atoms was replaced by a REs atom. The GGA+U calculation indicated that La-O/F, Ce-O/F, Nd-O/F, and Y-O/F were ionic bonds in general, and the bonding strength of La-O/F, Ce-O/F, Nd-O/F, and Y-O/F increased gradually with atomic number. The substitution difference of La, Ce, Nd, and Y was mainly caused by the gain and loss of electrons in f and d orbitals. The substitution mechanism of REs at the characteristic sites of Fap was studied, which provided a theoretical reference for the selective recovery of REs from phosphorus blocks.
Źródło:
Physicochemical Problems of Mineral Processing; 2023, 59, 2; art. no. 163418
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic, optical and non-linear optical properties of an N-cyclohexylacrylamide molecule : a potential optoelectronic agent
Autorzy:
Tanış, E.
Çankaya, N.
Powiązania:
https://bibliotekanauki.pl/articles/1818235.pdf
Data publikacji:
2020
Wydawca:
Polska Akademia Nauk. Stowarzyszenie Elektryków Polskich
Tematy:
N-cyclohexylacrylamide
electronic properties
optical properties
non-linear optical properties
DFT
Opis:
In this article, synthesis, electronic and optical properties of an N-cyclohexyl-acrylamide (NCA) molecule are described based on different solvent environments and supported by theoretical calculations. Theoretical calculations have been carried out using a density function theory (DFT). Temperature dependence of the sample electrical resistance has been obtained by a four-point probe technique. Experimental and semitheoretical parameters such as optical density, transmittance, optical band gap, refractive index of the NCA for different solvents were obtained. Both optical values and electrical resistance values have shown that NCA is a semiconductor material. The values of HOMO and LUMO energy levels of the headline molecule indicate that it can be used as the electron transfer material in OLEDs. All results obtained confirm that the NCA is a candidate molecule for OLED and optoelectronic applications.
Źródło:
Opto-Electronics Review; 2020, 28, 4; 191--196
1230-3402
Pojawia się w:
Opto-Electronics Review
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Influence of the deposition process parameters on electronic properties of BN films obtained by means of RF PACVD
Autorzy:
Firek, P.
Werbowy, A.
Szmidt, J.
Kwietniewski, M.
Powiązania:
https://bibliotekanauki.pl/articles/308653.pdf
Data publikacji:
2007
Wydawca:
Instytut Łączności - Państwowy Instytut Badawczy
Tematy:
III-nitrides
thin BN films
electronic properties
RF PACVD
Opis:
This work presents results of investigations of electronic properties of undoped boron nitride (BN) films produced on Si substrates in the course of radio frequency (rf) PACVD process with boron triethyl (C2H5)3B as the boron source. The influence of the deposition process parameters on thickness and electronic properties (resistivity r, dielectric strength EBR) of BN films based on ellipsometry and I-V curve measurements at room temperature is studied. The obtained results show that proper selection of deposition process parameters allows BN layers with the required thickness and advantageous values of r and EBR to be fabricated. BN becomes therefore an interesting material for microelectronics applications.
Źródło:
Journal of Telecommunications and Information Technology; 2007, 3; 33-36
1509-4553
1899-8852
Pojawia się w:
Journal of Telecommunications and Information Technology
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:
A Novel Theoretical Study of Elastic and Electronic Properties of M₂CdC (M = Zr, Hf, and Ta) MAX Phases
Autorzy:
Mebrek, M.
Mokaddem, A.
Doumi, B.
Yakoubi, A.
Mir, A.
Powiązania:
https://bibliotekanauki.pl/articles/1030613.pdf
Data publikacji:
2018-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
MAX phases
ab initio
structural properties
electronic properties
elastic properties
crystal structure
Opis:
In this study, we have investigated the structural, electronic, and elastic properties of the M₂CdC (M = Ta, Zr, and Hf) MAX phases, using the first-principle methods based on the density functional theory. The calculated formation energies revealed that these compounds are thermodynamically stable in the hexagonal MAX phase. The stability is confirmed by the elastic constants and the conditions of mechanical stability criterion. Also, we have determined the bulk and shear modules of the Young modulus and the Poisson coefficient. The band structures indicate that the three materials are electrically conductive. The chemical bond in M₂CdC is covalent-ionic in nature with the presence of metallic character. For the density of states the hybridization peak between M d and C p occurs in the lower energy range. We have found that there is no gap for these materials due to the existence of a maximum peak of DOS around Fermi level.
Źródło:
Acta Physica Polonica A; 2018, 133, 1; 76-81
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Theoretical Studies of High-nitrogen-containing Energetic Compounds Based on the s-Tetrazine Unit
Autorzy:
Man, T. T.
Wang, K.
Zhang, J.G.
Niu, X. Q.
Zhang, T. L.
Powiązania:
https://bibliotekanauki.pl/articles/358527.pdf
Data publikacji:
2013
Wydawca:
Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
Tematy:
high-energy-density materials (HEDMs)
substituted s-tetrazine
compounds
electronic properties
thermodynamic properties
detonation
properties
Opis:
In order to develop new high-energy-density materials (HEDMs), we have investigated 12 substituted s-tetrazine (TZ) compounds, where s-tetrazine was substituted by amino, amido and related groups. Density functional theory (DFT) was used to predict the optimized geometries, electronic structures, total energy, heats of formation (HOFs) and densities. In addition the detonation properties were evaluated by using the VLW equation of state (EOS). The standard enthalpy of formation, the Gibbs free energy, entropy and equilibrium constants were used to estimate the success of the synthetic substitution reactions, which provided theoretical support for practical work. The bond dissociation energy (BDE) of bond C-R was calculated at each stage of the substitution reaction. The calculated results showed that substitution of amino, amido and their derivatives in the TZ ring enhances the HOF values and is favorable for increasing the thermal stability. The calculated detonation properties indicated that incorporating the above groups into the TZ ring is benefcial for improving the explosive performance. Considering the detonation properties and thermal stability, the 12 derivatives may be regarded as promising candidates as high-energy-density materials (HEDMs).
Źródło:
Central European Journal of Energetic Materials; 2013, 10, 2; 171-189
1733-7178
Pojawia się w:
Central European Journal of Energetic Materials
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
First-Principles Study of the Structural, Electronic, Magnetic and Thermal Properties of the Cr Doped Ge₆Mn₂Te₈ and Ge₆Fe₂Te₈ Systems
Autorzy:
Semari, F.
Baki, N.
Khachai, H.
Yakoubi, A.
Méçabih, S.
Khenata, R.
Shankar, A.
Rai, D.
Bouhemadou, A.
Powiązania:
https://bibliotekanauki.pl/articles/1030079.pdf
Data publikacji:
2017-10
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
first-principles calculations
half-metallic ferromagnetism
electronic properties
magnetic moment
spin-exchange splitting
thermodynamic properties
Opis:
First-principles calculations have been used to study the structural, electronic, magnetic, and thermal properties of the Cr doped Ge₆Mn₂Te₈ and Ge₆Fe₂Te₈ systems. The calculations were performed using the full-potential linearized augmented plane wave plus local orbitals (FP-LAPW + LO) method based on the spin-polarized density functional theory. Additionally, the electronic exchange-correlation potential is approximated using the spin generalized gradient approximation. The structural properties of the Ge₅Mn₂CrTe₈ and Ge₅Fe₂CrTe₈ alloys are indicated by their corresponding lattice constants, values of the bulk moduli and their pressure derivatives. An analysis of the band structures and the densities of states indicate that for both alloys, they present nearly half-metallic ferromagnetism character. The band structure calculations are used to estimate the spin-polarized splitting energies, Δp_{x}(d) and Δp_{x}(pd) produced by the 3d Mn, 3d Fe and 3d Cr doped states as well as the s(p)-d exchange constants, N₀α (conduction band) and N₀β (valence band). It is observed that the p-d hybridization reduces the magnetic moment of the Mn and Fe atoms from their atomic charge values and create small local magnetic moments on the nonmagnetic Ge and Te sites. Furthermore, the calculations of the charge density indicate that both compounds have ionic bonding character. Through the quasi-harmonic Debye model, the effects of pressure P and temperature T on the bulk modulus B, the primitive cell volume V/V₀, the Debye temperature θ_{D}, the Grüneisen parameter γ, the heat capacity C_{V}, the entropy S, as well as the thermal expansion coefficient, α of the Ge₆Mn₂Te₈, Ge₅Mn₂CrTe₈, Ge₆Fe₂Te₈ and Ge₅Fe₂CrTe₈ alloys are predicted.
Źródło:
Acta Physica Polonica A; 2017, 132, 4; 1242-1250
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
A Comparative Study of the Effect of Strain on the Electronic and Optical Properties of Filled and Unfilled Ba₈Si₄₆ Type I-clathrate
Autorzy:
Mahammedi, N.
Belkada, R.
Ferhat, M.
Powiązania:
https://bibliotekanauki.pl/articles/1031674.pdf
Data publikacji:
2017-09
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
First-principles calculations
Ba₈Si₄₆
cage structure mechanical properties
electronic structure properties
Opis:
A first principles calculations study is carried out to theoretically investigate the effect of compressive and tensile strains on the structural, electronic and optical properties of type-I guest-free Si₄₆ and barium-filled Ba₈Si₄₆ clathrates. The electronic band structure of the unfilled Si₄₆ clathrate revealed a semiconducting behaviour with a quasi-direct band gap of 1.36 eV. Under hydrostatic pressure, the bandgap magnitude of the guest-free Si₄₆ behaves monotonously. For the Ba doped Si₄₆ clathrate (Ba₈Si₄₆) structure, the strain has no significant effect on the electronic band structure, while its impact on the optical properties is appreciable. The optical properties, such as the dielectric function and the absorption were computed for different strain variations, which are clearly enhanced for both the unfilled Si₄₆ and Ba-filled Ba₈Si₄₆ clathrates when the pressure is 1 GPa in the direction of a compressive state.
Źródło:
Acta Physica Polonica A; 2017, 132, 3; 836-838
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
First Principle Investigations on Electronic, Magnetic, Thermodynamic, and Transport Properties of TlGdX₂ (X = S, Se, Te)
Autorzy:
Gautam, R.
Kumar, A.
Singh, R.
Powiązania:
https://bibliotekanauki.pl/articles/1032602.pdf
Data publikacji:
2017-10
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
semiconductors
electronic structure
magnetic properties and thermodynamic properties
Opis:
In the present research paper, we investigated spin polarized electronic, magnetic, thermodynamic, and transport properties of thallium gadolinium dichalcogenides TlGdX₂ (X = S, Se, Te) using density functional theory. Electronic structure reveals that all the three compounds are wide band gap semiconductors which are beneficial for good thermoelectric performance. Calculated magnetic moment of TlGdX₂ is found to be in good agreement with available experimental values and mainly dominant by Gd³⁺ ions. Semiclassical Boltzmann transport theory has been used to calculate the Seebeck coefficient and electrical conductivity for the proposed dichalcogenides. Calculated values of the Seebeck coefficient and electrical conductivity are found to be consistent with available experimental values in literature. Thermodynamic properties of TlGdX₂ have also been estimated for the first time and explained on the basic facts.
Źródło:
Acta Physica Polonica A; 2017, 132, 4; 1371-1378
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
First-Principles Calculations for Structural, Elastic, Electronic and Thermodynamic Properties of $HfZn_{2}$ under Pressure
Autorzy:
Li, Guo-Jun
Shi, Lan-Ting
Hu, Cui-E
Cheng, Yan
Ji, Guang-Fu
Powiązania:
https://bibliotekanauki.pl/articles/1398192.pdf
Data publikacji:
2018-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
C15 Laves-phase
elastic properties
electronic structure
vibrational properties
quasi-harmonic approximation
Opis:
By using density functional theory within the Perdew-Burke-Ernzerhof generalized gradient approximation implemented in the VASP code, we study the structural, elastic, electronic, and thermodynamic properties of C15 Laves-phase compound $HfZn_{2}$. Comparing the lattice constants calculated from the Perdew-Burke-Ernzerhof generalized gradient approximation and local density approximation, we find that the former is in better agreement with the experimental data. The elastic constants of $HfZn_{2}$ calculated by strain-stress method indicate that they keep stable up to 100 GPa. The bonding characteristics are discussed by analyzing the energy band structure, charge density distribution and charge density difference. Phonon dispersion curves and phonon density of states of HfZn_{2} at the different pressure are predicted for the first time. In addition, there is no imaginary frequency in the phonon band at different pressure, which also shows that $HfZn_{2}$ is stable up to 100 GPa. Vibrational models are also illustrated based on phonon and group theory. The thermodynamic properties under high temperature and high pressure are calculated by different thermodynamic models. The heat capacity at constant pressure and low temperature calculated by quasi-harmonic approximation is more close to the measurement than that calculated by quasi-harmonic Debye models.
Źródło:
Acta Physica Polonica A; 2018, 133, 5; 1299-1306
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO₃
Autorzy:
Nazir, G.
Tariq, Saad
Afaq, A.
Mahmood, Q.
Saad, S.
Mahmood, A.
Tariq, Samar
Powiązania:
https://bibliotekanauki.pl/articles/1030608.pdf
Data publikacji:
2018-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
density functional theory
optical properties
electronic structure
high pressure
Opis:
In this article, density functional theory has been used to investigate the structural and optoelectronic properties of PbZrO₃ (PZO) under pressure from 0 to 350 GPa. In order to achieve ground state structural stability, generalized gradient approximations has been utilized. By studying electronic properties, indirect band-gap nature of PZO appears to change at 15 GPa to direct band-gap. Optical analysis include under pressure responses of real and imaginary parts of dielectric function, optical conductivity, optical absorption coefficient, energy loss function, refractive index, reflectivity and extinction coefficient. Most of the results have been found to be consistent with literature. Study reveals that static dielectric constant and band-gap are in accordance with the Penn model which validates our computed results. Moreover, static dielectric constant and static refractive index directly increases with pressure. Material preserves its positive value of refractive index at all pressures and therefore, it is not a negative index metamaterial. Plasma frequency increases directly with pressure that destabilize the under study material. Our results could be very useful for developing novel optoelectronic devices based on PZO suitable to work under extreme conditions.
Źródło:
Acta Physica Polonica A; 2018, 133, 1; 105-113
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Dft investigation of a high energy density polynitro compound, 2,2’-Bis(trinitromethyl)-5,5’-azo-1,2,3,4- tetrazole
Autorzy:
Lin, H.
Zhu, S. G.
Chen, P. Y.
Li, K.
Li, H. Z.
Peng, X. H.
Powiązania:
https://bibliotekanauki.pl/articles/358030.pdf
Data publikacji:
2013
Wydawca:
Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
Tematy:
polynitro
electronic structure
thermodynamic properties
crystal structure
detonation performance
stability
Opis:
A novel polynitro compound, 2,2’-bis(trinitromethyl)-5,5’-azo- 1,2,3,4-tetrazole, was designed and investigated at the DFT-B3LYP/6-31G(d) level. Its properties, such as electronic structure, IR spectrum, heat of formation, thermodynamic properties and crystal structure, were predicted. This compound is most likely to crystallize in the P21 space group, and the corresponding cell parameters are Z = 2, a = 5.46 Å, b = 9.72 Å, c = 14.05 Å, α = 90°, β = 90°, γ = 90°. In addition, the detonation velocity and pressure were also estimated by using the empirical Kamlet-Jacobs equations, and were predicted to be 8.28 km/s and 31.61 GPa respectively. The oxygen balance of this compound is +13.79%, which indicates that it could serve as an oxidizer. Bond dissociation energy calculations show that the C(13)-N(21)O2 and C(14)-N(30)O2 bonds are the locations of thermal decomposition and that this compounds meets the thermal stability requirements as an exploitable explosive. Keywords: polynitro, electronic structure, thermodynamic properties, crystal structure, detonation performance, stability.
Źródło:
Central European Journal of Energetic Materials; 2013, 10, 3; 325-338
1733-7178
Pojawia się w:
Central European Journal of Energetic Materials
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Multistage optical switching networks
Autorzy:
Kaczmarek, S.
Powiązania:
https://bibliotekanauki.pl/articles/309271.pdf
Data publikacji:
2002
Wydawca:
Instytut Łączności - Państwowy Instytut Badawczy
Tematy:
optical matrix
optical switching networks
electronic switching networks equivalent
connection properties
Opis:
The backbone networks evolution to high-speed DWDM networks generates new problems for switching. This function element must be also based on optical technology. For large capacity this cannot be realized by a single matrix, but by multistage switching networks. In the paper three types of optical matrices have been described: fiber switch FX, wavelength fiber switch WSX and wavelength interchanging fiber switch WIX. Based on these matrices, four switching network constructions were considered. The connection properties of these switching networks were evaluated, determining the electronic equivalent switching network for which these properties are well known.
Źródło:
Journal of Telecommunications and Information Technology; 2002, 2; 21-25
1509-4553
1899-8852
Pojawia się w:
Journal of Telecommunications and Information Technology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic structure, stability, and strength of Cu–NiAl alloys : experiment and DFT investigation
Autorzy:
Zarhri, Zakaryaa
Powiązania:
https://bibliotekanauki.pl/articles/2074202.pdf
Data publikacji:
2022
Wydawca:
Polska Akademia Nauk. Stowarzyszenie Elektryków Polskich
Tematy:
mechanical properties
electronic structure
DFT study
Cu-doped nickel aluminide
formation energy
Opis:
In this study, the copper doping effect on the NiAl structural stability, strength, and electronic structure was investigated. The samples were prepared using induction melting at 2073 K. This material presents good mechanical and physical properties such as high-temperature strength, fatigue or impact, and corrosion resistance which meet technical requirements of many applications. The microstructure of the Cu-doped nickel aluminide was studied using a metallurgical microscope and its lattice parameter was also studied and characterized using an X-ray diffractometer for different concentrations of Cu. The lattice constant of the existing phases was calculated, and it was found that the lattice distortion and gamma prime phase energy have high values allowing the increase of the entropy term of the alloy and subsequently increasing its hardness. From the ab-initio calculation, it was determined that the Cu atoms have the Al sites as a preferred site and prefer to bond with Ni atoms which leads to the improvement of the material hardness. Ab-initio density functional theory was applied to study the formation energy that revealed increasing with Cu amount.
Źródło:
Opto-Electronics Review; 2022, 30, 2; art. no. e141707
1230-3402
Pojawia się w:
Opto-Electronics Review
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 19

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