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1
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Structural Parameters and Electronic Structure of Monolayers of Transition Metal Dichalcogenides from Ab Initio Calculations

100%
Woźniak T., Scharoch P., Winiarski M.
Acta Physica Polonica A
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2016
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vol. 129
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issue 1a
A-56-A-58
EN
Structural and electronic properties of the 2H-MX₂ (M = Mo, W; X = S, Se, Te) monolayers are investigated in terms of density functional theory methods. A comparison of structural parameters, energy gaps and spin-orbit coupling driven splittings obtained with different pseudopotential methods and various parametrization of exchange-correlation functional is presented.
2
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Hyperfine Fields and Lattice Deformations in Ba and Sr Hexaferrites

100%
Chlan V., Kouřil K., Štěpánková H.
Acta Physica Polonica A
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2015
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vol. 127
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issue 2
594-596
EN
Hyperfine magnetic fields on ⁵⁷Fe nuclei in Sr and Ba hexagonal ferrites are calculated in dependence on unit cell volume and c/a ratio. By analysing the local deformations of Fe-O-Fe triads the results are explained as changes to contact hyperfine field due to Fe-O covalency effects and supertransferred hyperfine fields. Most pronounced effect is found for bipyramidal iron Fe(b) where the total contact field is reduced due to noticeable shortening of Fe(b)-O bonds.
3
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Electric Dipole Transition Parameters for Low-Lying Levels for Neutral Actinium

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Özdemır L., Ürer G.
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issue 4
563-569
EN
We have calculated the energies of some low-lying levels (6d7s^2, 6d^2 7s, 6d7s7p and 6d^27p) and electric dipole transition parameters (wavelengths, oscillator strengths and transition probabilities) between them for neutral actinium (Z=89). In the calculations, the correlation and relativistic effects are considered by multiconfiguration Hartree-Fock method within the framework Breit-Pauli Hamiltonian. The results obtained are compared with the available experimental and theoretical works in the literature.
4
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Energies and Lifetimes of Levels for Doubly Ionized Xenon and Radon

100%
Eser S., Özdemır L.
Acta Physica Polonica A
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2018
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vol. 133
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issue 5
1324-1333
EN
We have reported the energies and radiative lifetimes of levels for doubly ionized xenon (Xe III) and radon (Rn III). The calculations have been performed using the general-purpose relativistic atomic structure package based on fully relativistic multiconfiguration Dirac-Fock method. We have compared the results obtained from this work for (Xe III) with previous works in available literature. For (Rn III), there is no data except a few energy levels. Hence, we have presented new values on the energy levels of (Rn III).
5
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Energies, Landé Factors, and Lifetimes for Some Excited Levels of Neutral Ytterbium (Z = 70)

100%
Karaçoban B., Özdemır L.
Acta Physica Polonica A
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2011
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vol. 119
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issue 3
342-353
EN
We have calculated relativistic energies, Landé factors, and lifetimes for some excited levels outside the core [Xe] in neutral ytterbium (Yb I, Z=70) using two configuration interaction methods (multiconfiguration Hartree-Fock method within the framework of Breit-Pauli relativistic corrections developed by Fischer, and Cowan's relativistic Hartree-Fock method). Results obtained have been compared with other calculations and experiments.
6
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Energies and Radiative Transition Parameters for Mg-Like Tungsten

100%
Özdemír L., Günday Konan G., Kabakçi S.
Acta Physica Polonica A
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2013
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vol. 124
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issue 4
649-657
EN
By applying AUTOSTRUCTURE code, the energies and transitions for allowed (E1) and forbidden (E2, M1, and M2) lines for low-lying configurations in magnesium-like tungsten (W^{62+}) are studied. The electron correlation and relativistic effects are included in computations. Good agreement between our results and available other results are found. The data for E2, M1 and M2 besides some E1 transitions for low-lying levels are presented for the first time.
7
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Influence of Spin-Orbit Interaction on Band Structure and Elastic Properties of PbTe

100%
Radzyński T., Łusakowski A.
Acta Physica Polonica A
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2009
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vol. 116
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issue 5
954-955
EN
Inclusion of spin-orbit interaction in density functional theory calculations of PbTe band structure leads to wrong results concerning the symmetry of valence and conduction band wave functions. Using two ab initio codes: OpenMX and Quantum Espresso we show that changing the spin-orbit coupling strength in pseudopotentials for Pb it is possible to obtain proper energy gap and wave functions of proper symmetries.
8
Content available remote

Spectroscopic Parameters of Neutral Argon Atom

100%
Salah W., Hassouneh O.
Acta Physica Polonica A
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2016
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vol. 130
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issue 6
1288-1294
EN
We have calculated the spectroscopic data of the odd series nd [1/2]1 (3 ≤ n ≤ 9) of neutral argon atom relative to the ground level 3P⁶ ¹S₀ using a fully relativistic approach based on the Dirac equation. This series is one of three intermediate Rydberg series that converge to the first limit of ionization. The energy levels of this series are predicted. The obtained energy levels results are judged by comparing them with the experimental ones available in the literature. Within the uncertainty in the theoretical results, the agreement between our results and the experimental ones was found to be reasonable. Based on this agreement, the oscillator strengths f_{ij}, the radiative transition rates A_{ij}, the Landé g-factor, the magnetic dipole moment and the electric quadrupole hyperfine constants for the levels in question are calculated. The obtained results of f_{ij}, A_{ij}, and Landé g-factor are compared with the theoretical and experimental results published by other researchers where available as well as those published by NIST. Within the uncertainty in our results, a good agreement is found. Moreover, the studied levels are situated near and under the first limit of ionization where autoionization effects take place.
9
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Transition Probabilities and Oscillator Strengths for E1 Transitions of Ce III

100%
Karaçoban Usta B.
Acta Physica Polonica A
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2015
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vol. 127
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issue 6
1605-1616
EN
We report calculations of wavelengths, oscillator strengths, and transition probabilities (or rates) for electric dipole (E1) transitions in doubly ionized cerium (Ce III, Z=58), using the relativistic Hartree-Fock method developed by Cowan. Comparisons are made with the previously reported available calculations and experiments in literature.
10
Content available remote

The Hyperfine Structure Calculations οf Some Excited Levels for ^{139}La I

100%
Karaçoban B., Özdemır L.
Acta Physica Polonica A
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2009
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vol. 115
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issue 5
864-872
EN
We calculated hyperfine structure constants of the 5d6s^{2}, 5d^{2}6s, 5d^{3}, 5d^{2}7s, 5d6s7s, 5d6p^{2}, 4f^{2}5d, 4f6s6p, 5d6s6p, 5d^{2}6p, 4f5d6s and 4f5d^{2} levels for ^{139}La I (Z=57). The calculations are based upon the multiconfiguration Hartree-Fock method within the framework of the Breit-Pauli relativistic corrections. Moreover, the results obtained were compared with other available calculations and experiments.
11
Content available remote

Transition Parameters for Doubly Ionized Lutetium

100%
Karaçoban B., Özdemír L.
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EN
Using the relativistic Hartree-Fock method developed by Cowan, we calculated the electric dipole (E1) transition parameters such as the wavelengths, the weighted oscillator strengths, and the transition probabilities (or rates) for doubly ionized lutetium (Lu III, Z=71). We compared the results with available calculations and experiments in literature. A discussion of these calculations for Lu III in this study has also been made in view of the relativistic Hartree-Fock method.
12
Content available remote

Electric Dipole Transition Parameters for 5s-5p and 5p-5d Transitions in Doubly Ionized Xenon

88%
Eser S., Özdemir L.
Acta Physica Polonica A
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2017
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vol. 132
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issue 4
1284-1289
EN
Using the general-purpose relativistic atomic structure package based on the fully relativistic multiconfiguration Dirac-Fock method, we have reported the electric dipole transition (E1) parameters such as wavelengths, weighted oscillator strengths, transition rates (or probabilities) and line strengths for 5s-5p and 5p-5d transitions in Xe²⁺. In calculations, the Breit interaction and quantum electrodynamic effects have been included as perturbations. The calculated values for energy levels including valence and core-valence correlation have been compared with other available experimental and theoretical values in literature. Our transition results can provide useful data for, in particular, experimental works in future.
13
Content available remote

Energies and Lifetimes for Some Excited Levels in La I

88%
Karaçoban B., Özdemir L.
Acta Physica Polonica A
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2008
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vol. 113
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issue 6
1609-1618
EN
We calculated relativistic energies and Landéfactors for 5d6s², 5d²6s, 5d³, 5d6s7s, 4f6s6p, 5d6s6p, 5d²6p, and 4f5d6s levels in neutral lanthanum (Z=57). We also obtained electric dipole transition energies and lifetimes for some excited levels. The calculations are based upon the multiconfiguration Hartree-Fock method within the framework Breit-Pauli relativistic corrections. Moreover, the results obtained were compared with other calculations and experiments.
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