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1
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Electron-Deformational Phase Transitions in a TlGaSe₂ Layered Crystal

100%
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.
2
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Construction of the Adiabatic Potential of a Symmetric Molecule in the Vicinity of Charged Semiconductor Surface

100%
Bercha S., Glukhov K., Kharkhalis L., Sznajder M.
Acta Physica Polonica A
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2016
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vol. 129
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issue 1a
A-120-A-122
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.
3
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Gain Spectrum for the In_4Se_3 Crystal with a Non-Standard Dispersion Law of Charge Carriers

100%
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.
4
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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

100%
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.
5
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Electronic and Optical Properties of Heterostructures based on Indium Chalcogenides

100%
Kharkhalis L., Glukhov K., Babuka T.
Acta Physica Polonica A
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2017
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vol. 132
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issue 2
319-321
EN
The models of the heterostructures based on the β-InSe, In₄Se₃ and In₄Te₃ crystals were proposed and the first-principles study of their electronic and optical properties were presented. The band spectra, the spatial distributions of the electron density and the absorption coefficients for different polarizations along crystal axes for the heterostructures of the (In₄Se₃)_m/(In₄Te₃)_m and β-InSe/In₄Se₃ type were calculated. The evolution of the changes in both energy spectrum and optical functions of the heterostructures in comparison with the bulk crystals has been analyzed. Our calculations point out the heterostructures stability and good agreement with the experimental investigations of the photosensitivity in the near and middle infrared region.
6
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Peculiarities of Chemical Bonding in Crystals of the In-Se System

100%
Kharkhalis L., Glukhov K., Sznajder M.
Acta Physica Polonica A
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2014
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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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Electron-Phonon Interaction as a Mechanism of Phase Transition in the CuInP_{2}S_{6} Crystal

100%
Bercha D., Bercha S., Glukhov K., Sznajder M.
Acta Physica Polonica A
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2014
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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.
8
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Parameters of an Unique Condenson State in the Structure of the rm In_4 Se_3 Crystal

88%
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.
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