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Wyświetlanie 1-10 z 87
Tytuł:
Influence of $f$ electrons on the electronic band structure of rare-earth nickelates
Autorzy:
Ptok, Andrzej
Oleś, Andrzej
Piekarz, Przemysław
Basak, Surajit
Opis:
Recently, superconductivity was discovered in the infinite layer of hole-doped nickelates NdNiO$_{2}$. Contrary to this, superconductivity in LaNiO$_{2}$ is still under debate. This indicates the crucial role played by the $f$ electrons on the electronic structure and the pairing mechanism of infinite-layer nickelates. Here, we discuss the role of the electron correlations in the $f$ electron states and their influence on the electronic structure. We show that the lattice parameters are in good agreement with the experimental values, independent of the chosen parameters within the DFT+U approach. Increasing Coulomb interaction U tends to shift the $f$ states away from the Fermi level. Surprisingly, independently of the position of $f$ states with respect to the Fermi energy, these states play an important role in the electronic band structure, which can be reflected in the modification of the NdNiO$_{2}$ effective models.
Dostawca treści:
Repozytorium Uniwersytetu Jagiellońskiego
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.
Tematy:
DFT
thermodynamic phase diagram
phonon
electronic properties
optical properties
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Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Powiązania:
https://bibliotekanauki.pl/articles/2203753.pdf  Link otwiera się w nowym oknie
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.
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.
Tematy:
N-cyclohexylacrylamide
electronic properties
optical properties
non-linear optical properties
DFT
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Wydawca:
Polska Akademia Nauk. Stowarzyszenie Elektryków Polskich
Powiązania:
https://bibliotekanauki.pl/articles/1818235.pdf  Link otwiera się w nowym oknie
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.
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Substitution mechanism of rare earths at fluorapatite characteristic sites : experimental and computational calculations
Autorzy:
Xie, Jun
Tematy:
rare earth
phosphorite
doping
electronic properties
computational calculations
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Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Powiązania:
https://bibliotekanauki.pl/articles/24085936.pdf  Link otwiera się w nowym oknie
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.
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Adduct formed by chromium trioxide and zwitterionic quinolinic acid
Autorzy:
Uggla, Rolf Å. M.
Matikainen, Jorma K. T.
Sillanpää, Reijo J.
Sundberg, Markku R.
Hase, Tapio A.
Zborowski, Krzysztof
Kaltia, Seppo A. A.
Sánchez-González, Angel
Opis:
Chromium trioxide forms an adduct with zwitterionic quinolinic acid. The structure of the product was found to be (quinolinium-3- carboxylato-O)trioxidochromium(VI), determined by single-crystal X-ray diffraction methods. To evaluate the bonding properties of the compound, its structure was optimized at the B3LYP/6-311G* level of theory. The electronic characteristics were investigated by topological methods applied to the total charge density in various model compounds including the title compound, title compound with a HF molecule presenting a hydrogen bonding and anionic moiety. Calculated aromaticity indices indicate that the quinolinic rings tend to conserve their degree of aromaticity against hydrogen bonding. However, when there is hydrogen bonding involving an N-H bond or when the quinolinium zwitterion is deprotonated, there are clear changes in the interaction between chromium trioxide and the quinolinic moiety.
Dostawca treści:
Repozytorium Uniwersytetu Jagiellońskiego
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.
Tematy:
MAX phases
ab initio
structural properties
electronic properties
elastic properties
crystal structure
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Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Powiązania:
https://bibliotekanauki.pl/articles/1030613.pdf  Link otwiera się w nowym oknie
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.
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
Tematy:
MoS2Ru nano-sheet
DFT
electronic properties
optical properties
thermoelectric properties
Pokaż więcej
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Powiązania:
https://bibliotekanauki.pl/articles/2049711.pdf  Link otwiera się w nowym oknie
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.
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.
Tematy:
III-nitrides
thin BN films
electronic properties
RF PACVD
Pokaż więcej
Wydawca:
Instytut Łączności - Państwowy Instytut Badawczy
Powiązania:
https://bibliotekanauki.pl/articles/308653.pdf  Link otwiera się w nowym oknie
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.
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-10 z 87

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