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Tytuł:
First-Principles Calculations of Structural, Electronic, Optical, and Thermodynamic Properties of CdS, CdTe and Their Ternary Alloys $CdS_{1-x}Te_{x}$ (0.0 ≤ x ≤1.0)
Autorzy:
Ameri, M.
Mesbah, S.
Al-Douri, Y.
Bouhafs, B.
Varshney, D.
Ameri, I.
Powiązania:
https://bibliotekanauki.pl/articles/1364167.pdf
Data publikacji:
2014-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E-
63.20.dk
04.25.-g
78.66.Hf
73.61.At
Opis:
Using first-principle method, we investigate the structural, electronic, optical, and thermodynamic properties of the $CdS_{1-x}Te_x$ semiconductor alloys using generalized gradient approximation for the exchange-correlation potential calculation. The ground state properties are determined for the bulk materials (CdS and CdTe) in cubic phase. Quantities such as the lattice constants and bulk modulus of interest are calculated. Detailed comparisons are made with published experimental and theoretical data and show generally good agreement. The calculated lattice constants scale linearly with composition (Vegard's law). The microscopic origins of the bowing parameter were explained using the contributions from volume deformation, charge transfer and structural relaxation approach. The refractive index and optical dielectric constant for the alloys of interest were calculated by using different models. In addition, the thermodynamic stability of the alloys was investigated by calculating the critical temperatures of alloys.
Źródło:
Acta Physica Polonica A; 2014, 125, 5; 1110-1117
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Van Der Waals Density Functionals for Graphene Layers and Graphite
Autorzy:
Birowska, M.
Milowska, K.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1492823.pdf
Data publikacji:
2011-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E-
61.46.-w
73.20.At
73.22.-f
Opis:
In this communication, we present results of theoretical studies of various systems where Van der Waals interaction plays a considerable role. In the first-principle calculations performed in the density functional theory framework we implement novel functionals accounting for Van der Waals forces and employ to the test cases of graphite and graphene layers. It turns out that this approach provides a solution to the long standing problem of overbinding between graphene layers in bulk graphite, giving the distance between the carbon layers in excellent agreement with experiment. In graphene bilayers, Van der Waals functionals lead to energetic barriers for A-B to A-A ordering of graphene bilayers that are by a factor of two smaller than the barriers obtained with standard functionals. It may be of crucial importance, particularly, if one uses atomistic ab initio methods as a starting point for multi-scale modeling of materials and for determination of effective potentials.
Źródło:
Acta Physica Polonica A; 2011, 120, 5; 845-848
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Advantages of the DFT Augmented Symmetry Approach to Simulations of the Chromium-Based Ring Cr₈ within B3LYP Functional
Autorzy:
Brzostowski, B.
Wojciechowski, M.
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1030669.pdf
Data publikacji:
2018-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
75.50.Xx
71.15.Mb
73.22.-f
75.30.Et
31.15.E
Opis:
The DFT estimates of magnetic couplings in molecular nanomagnets are computationally demanding and their values have not achieved the satisfactory accuracy in spite of a lot of effort. We concentrate here on comprehensive tests for predictions of the recently proposed augmented symmetry approach aiming at reducing the computational complexity of the DFT calculations which is particularly important for the Wien2k code. Using the B3LYP functional, we demonstrate the numerical stability of magnetic couplings, magnetic moments and the HOMO-LUMO gaps, changing the fraction of exact exchange α. We reach the significant gain in the computing time without a loss in the accuracy of the final results with respect to those obtained by the standard PBE approach. We conclude that the value α=0.25 leads to best estimation of magnetic couplings for hybrid functionals within Wien2k.
Źródło:
Acta Physica Polonica A; 2018, 133, 3; 591-593
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Fundamental Gaps in $Cr_{8}$, $Cr_{7}Ni$ and $Cr_{7}Cd$ Molecules
Autorzy:
Brzostowski, B.
Wojciechowski, M.
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1368520.pdf
Data publikacji:
2014-07
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
31.15.E-
71.10.-w
Opis:
In this paper we investigate fundamental gaps of three octametallic Cr-based molecular rings $Cr_{8}F_{8}(Piv)_{16}$, $Cr_{7}NiF_{8}(Piv)_{16}$ and $Cr_{7}CdF_{8}(Piv)_{16}$ using the SIESTA package. We find that for the ground-state antiferromagnetic configurations, the gap of the homometallic ring is significantly higher than those of the heterometallic rings. In addition, the HOMO and LUMO orbitals are plotted and discussed.
Źródło:
Acta Physica Polonica A; 2014, 126, 1; 234-235
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The Study of Magnetic Molecules Containing Cr₉ Chromium-Based Rings within Density Functional Theory
Autorzy:
Brzostowski, B.
Wojciechowski, M.
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1032265.pdf
Data publikacji:
2017-04
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
75.50.Xx
71.15.Mb
73.22.-f
75.30.Et
31.15.E-
Opis:
We examine the electronic and magnetic properties of three frustrated Cr₉ molecules with a single bond defect using density functional theory method. Five non-equivalent broken-symmetry spin configurations with S=±3/2 for Cr are considered, the corresponding differences between the total energies are calculated and the exchange interaction parameters J extracted using different scenarios. We find that the couplings for all molecules are antiferrimagnetic. We also estimate the fundamental gaps and in addition, the high occupied molecular orbitals and low occupied molecular orbitals are plotted and discussed.
Źródło:
Acta Physica Polonica A; 2017, 131, 4; 961-963
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Study of Y-type Hexaferrite by Means of $\text{}^{57}Fe$ NMR and Electronic Structure Calculations
Autorzy:
Chlan, V.
Kouřil, K.
Štěpánková, H.
Řezníček, R.
Englich, J.
Powiązania:
https://bibliotekanauki.pl/articles/1378196.pdf
Data publikacji:
2014-07
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
61.05.Qr
75.85.+t
75.50.Gg
31.15.E-
Opis:
The electron structure and site preferences of Zn and Fe cations in Y hexaferrite system were calculated. The hyperfine magnetic fields on $\text{}^{57}Fe$ nuclei were determined using WIEN2k and corrections for hyperfine contact interaction. The calculated fields were compared to $\text{}^{57}Fe$ nuclear magnetic resonance (NMR) experiment in $Ba_2Zn_2Fe_{12}O_{22}$ single crystal with an aim of interpretation of experimental NMR spectrum.
Źródło:
Acta Physica Polonica A; 2014, 126, 1; 42-43
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Polskie gniazdo amerykańskich Orłów
Autorzy:
Cielma, Mariusz.
Powiązania:
Nowa Technika Wojskowa 2021, nr 6, s. 52-53
Data publikacji:
2021
Tematy:
31 Baza Lotnictwa Taktycznego (Poznań)
32 Baza Lotnictwa Taktycznego (Łask)
Lotnictwo wojskowe
Boeing F-15E Strike Eagle (samolot)
Ćwiczenia wojskowe
Szkolenie lotnicze
Artykuł z czasopisma wojskowego
Artykuł z czasopisma fachowego
Opis:
Artykuł dotyczy dwutygodniowej obecności samolotów F-15 w bazach Łask i Krzesiny. Obecność tych samolotów w Polsce prowadzona jest pod kryptonimem Aviation Detachment Rotation. Amerykańskie samoloty wzięły udział w polsko-amerykańskich ćwiczeniach ADR. Omawia przebieg tych ćwiczeń oraz zadania wykonywane przez F-15 w trakcie pobytu w Polsce.
Dostawca treści:
Bibliografia CBW
Artykuł
Tytuł:
First-Principles Study of Structural, Elastic and Mechanical Properties of Zinc-Blende Boron Nitride (B3-BN)
Autorzy:
Daoud, S.
Loucif, K.
Bioud, N.
Lebgaa, N.
Powiązania:
https://bibliotekanauki.pl/articles/1419742.pdf
Data publikacji:
2012-07
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
45.10.-b
62.20.D-
61.66.-f
62.20.de
81.40.Jj
31.15.E-
Opis:
First principles study of structural, elastic properties and anisotropy effect on the mechanical parameters of the zinc-blende boron nitride has been performed using the pseudopotential plane wave method based on density functional theory with the Teter and Pade exchange-correlation functional of the local density approximation. The equilibrium lattice constant, molecular and crystal densities, bond length, the independent elastic constants, bulk modulus and its pressure derivatives, compressibility, shear modulus, internal strain parameter, isotropy factor, compliance constants, the Debye temperature, Young's modulus, Poisson's ratio, the Lamé constants and sound velocity for directions within the important crystallographic planes of this compound are obtained and analyzed in comparison with the available theoretical data reported in the literature.
Źródło:
Acta Physica Polonica A; 2012, 122, 1; 109-115
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Excited States of Intermolecular Electron-Donor-Acceptor Systems and Internal Geometry of Complex Components
Autorzy:
Deperasińska, I.
Sobieraj, A.
Powiązania:
https://bibliotekanauki.pl/articles/1995340.pdf
Data publikacji:
1999-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.Ct
31.70.-f
34.70.+e
Opis:
In this work we present the results of semiempirical AM1 calculations of the energy of electron-donor-acceptor system in the ground and excited states with full optimization of the complex geometry (in terms of both: intermolecular and intramolecular coordinates). A comparison of these results with those obtained for separated acceptor and donor molecules enables the estimation of the energetic effects of changes in internal structure of donor and acceptor which accompany the process of formation and stabilization of excited charge-transfer state. It is shown that energies corresponding to those changes are comparable with the energy of intermolecular interactions between donor and acceptor molecules.
Źródło:
Acta Physica Polonica A; 1999, 95, 3; 309-319
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Theoretical Analysis of the Electronic Ground and Excited Franck-Condon State of 2-Alkylamino-(3, 5, or 6)-Methyl-4-Nitropyridine N-oxides
Autorzy:
Deperasińska, I.
Makarewicz, A.
Szemik-Hojniak, A.
Powiązania:
https://bibliotekanauki.pl/articles/1813987.pdf
Data publikacji:
2007-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.Ew
34.50.Gb
34.70.+e
Opis:
We theoretically characterised properties of the electronic ground and excited Franck-Condon state of 2-alkylamino-(3, 5, or 6)-methyl-4- -nitropyridine N-oxides. The obtained results of time-dependent density functional theory calculations are consistent with the experimental absorption spectra. The nature of the lowest excited states of the considered N-oxides molecules is discussed. Two excited singlet states (in the midst of four lowest states) have the charge-transfer character. These states have different charge-transfer contribution of the two electron donor groups to the same electron acceptor. In consequence, different conditions for the promotion of intramolecular proton transfer in excited state are created in each case.
Źródło:
Acta Physica Polonica A; 2007, 112, S; S-71-S-84
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The Computational Study on (E)-3-(2-Chlorostyryl)-5,5-Dimethylcyclohex-2-Enone
Autorzy:
Eryilmaz, S.
Gül, M.
Kozak, Z.
İnkaya, E.
Powiązania:
https://bibliotekanauki.pl/articles/1031251.pdf
Data publikacji:
2017-09
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E
31.15.es
Opis:
A new isophorone derivative, (E)-3-(2-chlorostyryl)-5,5-dimethylcyclohex-2-enone, was synthesized by aldol reactions and characterized by single crystal diffraction method to determine the molecular structure. The computational analysis based on density functional theory with Becke's three-parameter hybrid functional was carried out using Lee, Yang and Parr correlation functional (B3LYP)/6-311++G(d,p), to investigate the structural parameters, the values of dipole moment, the total polarizability, the first-order hyperpolarizability for the non-linear optical behaviour and the thermodynamic parameters at different temperatures of the compound.
Źródło:
Acta Physica Polonica A; 2017, 132, 3; 738-741
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Theoretical studies of molecular structures, infrared spectra, NBO and NLO properties of some novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone dyes
Autorzy:
Esme, A.
Sagdinc, S.
Powiązania:
https://bibliotekanauki.pl/articles/1058854.pdf
Data publikacji:
2016-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E-
33.20.Ea
31.50.Bc
42.65.-k
Opis:
The optimized geometrical structures, infrared spectra, molecular electrostatic potential, natural bond orbital and nonlinear optical properties of 5-phenylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridoine (1) and 5-(4-bromophenylazo)-6-hydroxy-4-phenyl-3-cyano-2-pyridoine (2) dyes with a detailed study on the azo-hydrazone tautomerism in the ground state have been investigated by density functional theory using B3LYP functional with 6-31G(d,p) basis set. Vibrational modes are assigned with the help of vibrational energy distribution analysis program. Highest occupied molecular orbital and lowest unoccupied molecular orbital energies of the (1) and (2) compounds with azo and hydrazone forms were calculated with the same method and basis set. Molecular parameters like global hardness (η), global softness (σ) and electronegativity (χ) were calculated with the results obtained from the highest occupied and lowest unoccupied molecular orbital energies. Nonlinear optical parameters (mean polarizability (⟨α⟩), the anisotropy of the polarizability (⟨Δα⟩) and the mean first-order hyperpolarizability (⟨β⟩)) of the title compounds were investigated theoretically. The atomic charges, electronic exchange interaction, and charge delocalization of the molecules have been studied by natural bond orbital analysis.
Źródło:
Acta Physica Polonica A; 2016, 130, 6; 1273-1287
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Molecular Dynamics Simulations of Poly(dimethylsiloxane) Properties
Autorzy:
Fojtíková, J.
Kalvoda, L.
Sedlák, P.
Powiązania:
https://bibliotekanauki.pl/articles/1402106.pdf
Data publikacji:
2015-10
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.xv
61.41.+e
81.05.Lg
Opis:
Models of poly(dimethylsiloxane) (PDMS) oligomers differing in topology are defined and structure and mechanical properties of these analysed by three different theoretical approaches: the Bicerano graph method, atomistic molecular dynamics simulations and mesoscale dissipative particle dynamics. The calculations are performed within the simulation software environment Materials Studio (Accelrys Software Inc.). The obtained values of the Young and bulk modulus are juxtaposed to experimental data available for real PDMS materials and quality of the agreement discussed in relation to the theory level and simulation method applied.
Źródło:
Acta Physica Polonica A; 2015, 128, 4; 637-639
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Quantum Monte Carlo vs. Density Functional Methods for the Prediction of Relative Energies of Small Si-C Clusters
Autorzy:
Gonzalez Szwacki, N.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1492983.pdf
Data publikacji:
2011-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E-
36.40.-c
Opis:
In the present paper, we assess the accuracy of popular and widely used approaches based on density functional theory by relating them to the most accurate at present quantum Monte Carlo calculations. As the test case, we consider the relative stability of small $Si_{n}C_{m}$ isomers. We find out that none of the studied DFT approaches employing local, semilocal, or even hybrid functionals are able to predict correctly the relative stability of the isomers.
Źródło:
Acta Physica Polonica A; 2011, 120, 5; 964-966
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Lanthanide Contraction in $RENi_5$ (RE~=~La, Ce, Nd, Sm, Eu, Gd, Tb,~Yb) Compounds Studied with Band Structure Calculations
Autorzy:
Goraus, J.
Maślankiewicz, P.
Powiązania:
https://bibliotekanauki.pl/articles/1426989.pdf
Data publikacji:
2012-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.Lp
71.27.+a
31.15.E-
Opis:
Full potential linearized augmented plane wave band structure calculations were performed for hexagonal $RENi_5$ (RE = rare earth) compounds in order to investigate reproducibility of lanthanide contraction by ab initio studies. The a and c parameters were optimised using a paraboloid fit, starting from the same initial values for all compounds studied. The trend in lattice parameters across the RE series obtained from the calculations was found to be in general agreement with experimental data. A comparison of results obtained by generalized gradient approximation and generalized gradient approximation with additional Coulomb correlations calculations is presented for several double counting schemes.
Źródło:
Acta Physica Polonica A; 2012, 121, 5-6; 1076-1078
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 35

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