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1
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Structure and Charge Compensation of Heteropolar SiC/GaN Interfaces

100%
Sznajder M., Majewski J.
Acta Physica Polonica A
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2013
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vol. 124
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issue 5
772-774
EN
We present studies of the morphology and charge distribution at the 4H-SiC/wz-GaN heteropolar junctions. Our investigations are based on the first principles calculations in the framework of the density functional theory where the interfaces between the SiC substrate and GaN layers are represented by means of a slab. These studies reveal possible charge compensation patterns at the interfaces that lead to charge redistribution from monopole to dipole character and increase the stability of the junctions. It turns out that the interfaces with C-Ga and Si-Ga bonds across the junction and reconstructions involving substitution of group IV elements into Ga layer are the most favorable energetically.
2
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Gain Spectrum for the In_4Se_3 Crystal with a Non-Standard Dispersion Law of Charge Carriers

81%
Bercha D., Glukhov K., Sznajder M.
Acta Physica Polonica A
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2011
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vol. 119
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issue 5
720-722
EN
Based upon the ab initio band structure calculations results and the density of states function of the orthorhombic In_4 Se_3 crystal as well as the experimental data concerning its radiative recombination, it was shown that the Bernard-Durafour condition is fulfilled for this crystal. The absorption coefficient α that exhibits a negative value in the given energy range and for the given concentrations of non-equilibrium charge carriers, was calculated.
3
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Morphology and Stability of the Diamond/BN (001) and (111) Interfaces Based on Ab Initio Studies

81%
Sznajder M., Hrushka N., Majewski J.
Acta Physica Polonica A
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2016
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vol. 130
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issue 5
1220-1223
EN
The morphology, charge distribution and energetic stability of interfaces in the diamond/c-BN heteropolar junctions grown along [001] and [111] crystallographic directions are obtained from first principles calculations in the framework of density functional theory. It turns out that there exist reconstructions of the abrupt interfaces of the C and N adjacent layers (C-N type) that induce charge compensation and lead to the stabilization of the interfaces. On the contrary, our studies strongly suggest that analogous reconstructions of the abrupt interfaces of C and B adjacent layers (C-B type) are not energetically favorable and do not stabilize abrupt interfaces.
4
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Ab Initio Studies of Al and Ga Adsorption on 4H-SiC{0001} Surfaces

81%
Wachowicz E., Sznajder M., Majewski J.
Acta Physica Polonica A
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2012
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vol. 122
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issue 6
1045-1048
EN
Changes in the atomic and electronic structure of Si- and C-terminated 4H-SiC{0001} surfaces resulting from aluminium and gallium adsorption have been studied within density functional theory framework. Al and Ga coverages ranging from a submonolayer to one monolayer were considered. Our results show that Al binds more strongly to both surfaces than Ga. The binding is stronger to the C-terminated surface for both metals. The sites occupied by Al and Ga atoms at 1 monolayer are different and it is due to a different charge transfer from metal to the substrate.
5
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Universality of the Empty-Lattice Approximation to Predict the Topology of Energy Spectra of High-Symmetry Crystals and Superlattices Based upon Them

81%
Sznajder M., Bercha D., Glukhov K., Slipukhina I.
Acta Physica Polonica A
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2006
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vol. 110
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issue 3
369-378
EN
O_h^7, T_d^2 and O_h^5 symmetry crystals were discussed to demonstrate universality of the empty-lattice approximation to obtain the topology and symmetry of the elementary energy bands creating the valence band of those crystals and to predict a localization of the maximum of valence electron density distribution in the unit cell. The elaborated concept of the elementary energy bands was applied to the (GaAs)_5/(AlAs)_5 superlattice and ordered solid solution Pb_{0.5}Sn_{0.5}S.
6
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Peculiarities of Chemical Bonding in Crystals of the In-Se System

81%
Kharkhalis L., Glukhov K., Sznajder M.
|
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vol. 126
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issue 5
1146-1148
EN
The investigation of the ab initio band structure and the resulting spatial electron density distribution of the In-Se system in the framework of the density functional theory and the elementary energy bands concept is presented. It gives us reliable information about the valence band structure and peculiarities of the chemical bonding in these crystals. Some regularities in the evolution of the elementary energy bands topology is established, together with the choice of the actual Wyckoff position that is responsible for this topology and, at the same time, for the valence band formation in the InSe, In_2Se_3, In_4Se_3, and In_6Se_7 crystals. The calculated Mulliken charges and the degree of ionicity allow to estimate the character of chemical bonding in these crystals.
7
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Dispersion Law with a Low-Energy Non-Parabolicity for the Charge Carriers in the In_{4}Se_{3} Crystal and Related Effects

81%
Kharkhalis L., Shenderovskii V., Sznajder M., Bercha D.
Acta Physica Polonica A
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2009
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vol. 116
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issue 5
952-953
EN
The influence of parameters of the dispersion law exhibiting a low-energy non-parabolicity for the In_{4}Se_{3} crystal on the plasma-electric effect occurring in the non-equilibrium plasma of this semiconductor was investigated under the circumstances that a longitudinal plasma wave propagates in its non-equilibrium plasma.
8
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Electron-Phonon Interaction as a Mechanism of Phase Transition in the CuInP_{2}S_{6} Crystal

81%
Bercha D., Bercha S., Glukhov K., Sznajder M.
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vol. 126
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issue 5
1143-1145
EN
Studies on the phases of CuInP_{2}S_{6} crystal exhibiting phase transitions of the order-disorder type are performed. A possibility for the cooperative Jahn-Teller effect to occur in this crystal is analyzed. For this purpose, the procedure of constructing the potential energy matrix is generalized for the case of crystal and it is illustrated by the construction of the adiabatic potentials for Γ_{5}-Γ_{5} vibronic coupling for the proto- and paraelectric phases of CuInP_{2}S_{6}. The structure of the obtained potentials is analyzed together with the discussion on the appearance of spontaneous polarization in this crystal.
9
Content available remote

Morphology and Stability of the C/BN Interfaces: Ab Initio Studies

81%
Grabowski M., Sznajder M., Majewski J.
Acta Physica Polonica A
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2016
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vol. 129
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issue 1a
A-138-A-141
EN
We investigate the morphology and charge distribution at the (001)-diamond/BN heteropolar junctions of the cubic materials. Our investigations are based on the first principles calculations in the framework of the density functional theory. These studies reveal that reconstruction of the interface leads to possible charge compensation at the interface and increases also the stability of the junction in comparison to the abrupt interfaces.
10
Content available remote

Electron-Deformational Phase Transitions in a TlGaSe₂ Layered Crystal

81%
Kharkhalis L., Glukhov K., Sznajder M.
Acta Physica Polonica A
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2016
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vol. 129
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issue 1a
A-123-A-125
EN
We investigate the self-consistent localized electron states which are related to charge carrier inhomogeneities in a TlGaSe₂ crystal, in the framework of the continuum and the deformational potential approaches. For this purpose a nonstandard dispersion law for charge carriers following from the ab initio band structure calculation of the considered crystal is utilized. It is shown that a formation of stable localized electron states with different bond energy, which are separated by the potential barrier, takes place. These states can be responsible for the occurrence of the deformational phase transition in the presence of the non-equilibrium charge carriers in TlGaSe₂.
11
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Construction of the Adiabatic Potential of a Symmetric Molecule in the Vicinity of Charged Semiconductor Surface

81%
Bercha S., Glukhov K., Kharkhalis L., Sznajder M.
|
EN
We present a description of the symmetry-based method for the construction of the adiabatic potential of a symmetric molecule near the charged semiconductor surface. For this purpose, a transformation of the adiabatic potential of a free high symmetric molecule (D_{3d}) in the presence of uniform electric field is investigated. The obtained adiabatic potential is analyzed with respect to the stability of molecule in the vicinity of charged surface, as a dependence of its orientation in the electric field.
12
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Parameters of an Unique Condenson State in the Structure of the rm In_4 Se_3 Crystal

71%
Sznajder M., Lim Y., Glukhov K., Kharkhalis L., Bercha D.
Acta Physica Polonica A
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2012
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vol. 122
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issue 6
1115-1117
EN
Based upon the ab initio band structure calculations results the dispersion law parameters of charge carriers of the orthorhombic In_4 Se_3 semiconductor as well as of its Sn- and Te-doped compounds were calculated. This allowed to estimate parameters of the electron condenson states in those compounds.
13
Content available remote

The In_{4}Se_{3} Crystal as a Three-Dimensional Imitative Model of Phenomena in One-Dimensional Crystals

71%
Bercha D., Sznajder M., Bercha A., Kharkhalis L., Rushchanskii K.
Acta Physica Polonica A
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1998
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vol. 94
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issue 2
250-254
EN
For three-dimensional charge carriers described by the dispersion law with quartic terms of the wave vector, the density of states function similar as in the one-dimensional case was determined. This similarity allows the Pekar and Dejgen condenson states in the continuum approximation to exist. The calculated phonon spectrum reveals optical vibrations of a very low frequency, which favours the electron-phonon interaction and creation of the condenson states.
14
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Band Structure and Optical Properties οf the Layered Hg_{3}TeCl_{4} Crystal

62%
Sznajder M., Bercha D., Potera P., Khachapuridze A., Panko V., Bercha S.
Acta Physica Polonica A
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2009
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vol. 116
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issue 5
950-951
EN
First experimental investigations on absorption and photoluminescence of the novel Hg_{3}TeCl_{4} monocrystals grown by the Bridgman method are reported. A comparison of the measurement results with theoretical band structure calculations of the Hg_{3}TeCl_{4} crystal confirmed that Hg_{3}TeCl_{4} is a wide-band-gap photoconductor (E_{g}= 3.64 eV at 24 K) with the effective masses of charge carriers characteristic for semiconductors. Energetic position of the main photoluminescence peak and its temperature dependence indicates the presence of an additional energy level in the energy gap which takes part in the radiative recombination process and whose origin was discussed.
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