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Tytuł:
Numerical Test of Molecular-Field Renormalization Group
Autorzy:
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1964785.pdf
Data publikacji:
1997-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
75.40.Mg
75.10.Im
64.60.Ak
Opis:
A new transfer matrix approach has been worked out to test the predictions of the molecular-field renormalization group for square Ising clusters with a linear size up to L ≤ 11. The convergence of the finite-size critical couplings towards the exact value for the molecular-field renormalization group is shown and the limit of the ratio y$\text{}_{h}$/y$\text{}_{t}$ consistent with the corresponding universal value is revealed.
Źródło:
Acta Physica Polonica A; 1997, 92, 2; 423-426
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Ground-State Configurations of 2D Clusters of Classical Charged Particles
Autorzy:
Sobczak, P.
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1813816.pdf
Data publikacji:
2008-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
68.65.-k
45.05.+x
52.27.Lw
Opis:
The ground-state configurations of the classical point-charge particles were calculated using a new genetic-algorithm-based approach. The structures obtained confirmed the recent Monte Carlo findings, including the metastable states.
Źródło:
Acta Physica Polonica A; 2008, 113, 1; 477-480
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Effective Field Methods for Magnetic Systems
Autorzy:
Kamieniarz, G.
Dekeyser, R.
Musiał, G.
Powiązania:
https://bibliotekanauki.pl/articles/1930600.pdf
Data publikacji:
1994-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
64.60.Cn
64.60.Fr
05.50.+q
75.10.Dg
75.10.Hk
75.10.Jm
75.40.Cx
75.40.Mg
Opis:
The self-consistency conditions inherent in the mean-field approximation are extended to take into account some pair correlations. Ii is shown that this extension is systematically improvable and applicable to the spin systems with short-range interactions in the entire temperature region. With two correlations included and the renormalization-group ideas implemented, the critical properties of the Ising model are satisfactorily revealed. Moreover, the improved estimates of the thermodynamical quantities for the quantum linear XY model from the finite-size calculations are found down to very low temperatures.
Źródło:
Acta Physica Polonica A; 1994, 85, 2; 413-417
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:
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:
Universal Sequence of the Ground States and Energy Level Ordering in Frustrated Antiferromagnetic Rings with a Single Bond Defect
Autorzy:
Antkowiak, M.
Florek, W.
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1032629.pdf
Data publikacji:
2017-04
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
75.10.Jm
75.10.Hk
75.50.Xx
03.65.Aa
Opis:
The universal sequence of the ground states for antiferromagnetic frustrated rings with the odd number of the local spins s and a single bond defect α described by the isotropic Heisenberg Hamiltonian is discussed. The Lieb-Mattis energy level ordering in a pentanuclear ring is revealed and the arising magnetisation steps are demonstrated.
Źródło:
Acta Physica Polonica A; 2017, 131, 4; 890-892
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Zero Temperature Magnetic Frustration in Nona-Membered s=3/2 Spin Rings with Bond Defect
Autorzy:
Antkowiak, M.
Kozłowski, P.
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1427128.pdf
Data publikacji:
2012-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
75.40.Cx
75.10.Jm
Opis:
Zero-temperature limits of the local and global thermodynamic quantities in the nine-membered antiferromagnetic s=3/2 spin ring are investigated by means of numerical exact diagonalization. An anisotropic Heisenberg model with tunable bond defect reflecting continuously varying topology (from closed to open ring) is exploited. The frustrated and non-frustrated phases are identified in the ground-state phase diagram determined by a bond-defect strength and magnetic field. Near the phase boundaries significance of the thermal fluctuations affecting the estimates of the local magnetic quantities found earlier at T=1 K is revealed. For the global quantities the effects of thermal fluctuations are found much weaker. A sequence of the local magnetic moments is analysed and their experimental verification at the edges of the non-frustrated and within the entire frustrated phase is suggested at sufficiently low temperature.
Źródło:
Acta Physica Polonica A; 2012, 121, 5-6; 1102-1104
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
DFT Study of Octanuclear Molecular Chromium-Based Ring Using New Pseudopotential Parameters
Autorzy:
Brzostowski, B.
Ślusarski, T.
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1427181.pdf
Data publikacji:
2012-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
75.50.Xx
71.15.Mb
73.22.-f
75.30.Et
Opis:
We present a comprehensive study of magnetic properties of $Cr_8F_8(Piv)_{16}$ molecular ring (in short Cr8) using the package SIESTA with several choices of chromium pseudopotential parameters. We use generalized gradient approximation to investigate properties of Cr8 ring approximated by replacing the pivallic group by H atoms (hydrogen saturation). For different choice of chromium pseudopotential we examine the electronic and magnetic properties of Cr8 molecule. We compare highest occupied molecular orbital and the lowest unoccupied molecular orbital gaps for both spin channels, magnetic moments, and exchange interaction parameter J. The influence of pseudopotential parameters on obtained results is discussed. Finally our results are compared with other theoretical approaches and experimental data.
Źródło:
Acta Physica Polonica A; 2012, 121, 5-6; 1115-1117
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
DFT Estimation of Exchange Coupling Constant of Cr₈ Molecular Ring using the Hybrid Functional B3LYP
Autorzy:
Wojciechowski, M.
Brzostowski, B.
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1386209.pdf
Data publikacji:
2015-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
75.50.Xx
71.15.Mb
73.22.-f
75.30.Et
31.15.E-
71.10.-w
Opis:
A study of electronic and magnetic properties of an octametallic chromium-based homonuclear molecule Cr₈F₈(CO₂-C(CH₃)₃)₁₆ is presented, using density functional theory (DFT) approach and linearized augmented plane wave (LAPW) method with Perdew, Burke and Ernzerhof (PBE) and Becke 3-term correlation (B3LYP) functionals. The exchange coupling parameters between transition metals ions are extracted, taking into account two different (ferro- and antiferromagnetic) spin configurations. The value J=3.1 meV found for the hybrid B3LYP functional improves significantly the one obtained for the PBE functional and gives an evidence for the superiority of the former in simulation of molecular nanomgnets. Moreover, the hybrid functional yields excellent spin density localisation, an enhancement of the HOMO-LUMO gaps and the value 2.81 $μ_B$ of magnetic moment at the chromium centre in good agreement with experiment.
Źródło:
Acta Physica Polonica A; 2015, 127, 2; 407-409
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Simulations of the 3D Ising Model at Criticality
Autorzy:
Blöte, H. W. J.
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1930588.pdf
Data publikacji:
1994-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
05.50.+q
64.60.-i
64.60.Fr
75.40.Mg
64.60.Ak
Opis:
We present some new finite-size results for the Binder cumulant that we obtained by means of a transfer-matrix perturbation expansion and by the cluster Monte Carlo methods - the Swendsen-Wang and Wolff algorithms and the largest-cluster method. A finite-size scaling analysis taking into account a correction to scaling locates the critical coupling at Kc = 0.221649(4).
Źródło:
Acta Physica Polonica A; 1994, 85, 2; 395-398
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Relaxation dynamics in the spin-1 Heisenberg antiferromagnetic chain after a quantum quench of the uniaxial anisotropy
Autorzy:
Woźniak, D.
Drzewiński, A.
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1058535.pdf
Data publikacji:
2016-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
75.10.Jm
76.60.Es
05.30.-d
75.30.Gw
Opis:
In the framework of the matrix product state representation the effect of a sudden turning on of the uniaxial anisotropy on the time evolution of the Haldane state has been investigated. Depending on the value of the uniaxial anisotropy parameter, the calculations were derived within (or outside) the region where the Haldane gap survives. An exact expression for the time evolution of the Loschmidt echo has been derived and, moreover, its collapse and revival behaviour was captured. In addition, the non-local order parameter of a time evolving state was tracked, revealing two types of relaxations.
Źródło:
Acta Physica Polonica A; 2016, 130, 6; 1395-1400
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:
Time Evolution of the Magnetic Chains with Uniaxial Anisotropy
Autorzy:
Woźniak, D.
Drzewiński, A.
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1385537.pdf
Data publikacji:
2015-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
75.10.Jm
76.60.Es
05.30.-d
Opis:
In the framework of the matrix product states representation the effect of the single-ion anisotropy on the time evolution of the initial state after a sudden quench of the local magnetic field has been investigated. The overlap of the initial and time-evolved states, so called the Loschmidt echo, magnetization profiles and correlation functions are presented.
Źródło:
Acta Physica Polonica A; 2015, 127, 2; 333-335
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Time evolution of the haldane state after a quantum quench
Autorzy:
Woźniak, D.
Drzewiński, A.
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/122340.pdf
Data publikacji:
2014
Wydawca:
Politechnika Częstochowska. Wydawnictwo Politechniki Częstochowskiej
Tematy:
computational statistical mechanics
ground state
dynamical properties of magnetic chains
Opis:
In the framework of the Matrix Product States representation the effect of a sudden quench of the uniaxial anisotropy on the time evolution of the Haldane state has been investigated. The existence of the non-vanishing string correlations in the limit of a large distance in the Haldane phase has been verified. The overlap of the initial and time-evolved states, the so-called Loschmidt echo, has been investigated.
Źródło:
Journal of Applied Mathematics and Computational Mechanics; 2014, 13, 4; 151-156
2299-9965
Pojawia się w:
Journal of Applied Mathematics and Computational Mechanics
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Application of the Package SIESTA to Linear Models of a Molecular Chromium-Based Ring
Autorzy:
Ślusarski, T.
Brzostowski, B.
Tomecka, D.
Kamieniarz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1534920.pdf
Data publikacji:
2010-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
75.50.Xx
71.15.Mb
73.22.-f
75.30.Et
Opis:
We investigate for the first time the electronic and magnetic properties of the linear models of $Cr_8F_8(Piv)_{16}$ molecular ring using the SIESTA package. In the first step the proper values of the SIESTA parameters and the optimal basis set needed for the convergence of the total energy are established. Next the estimates of the magnetic coupling J confirming the previous density functional theory calculations are presented.
Źródło:
Acta Physica Polonica A; 2010, 118, 5; 967-968
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 30

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