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Tytuł:
Electrical and Thermoelectrical Properties of $TlIn_{1-x}Yb_xTe_2$ (0 ≤ x ≤ 0.10) Solid Solutions in the Temperature Range of 80-1000 K
Autorzy:
Aliev, F.
Yuzbashov, E.
Agayeva, U.
Zarbaliev, M.
Powiązania:
https://bibliotekanauki.pl/articles/1398665.pdf
Data publikacji:
2016-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.Nr
72.15.Jf
Opis:
The temperature dependence of the electrical conductivity σ , the Hall coefficient R and the thermopower coefficient α in the solid solutions $TlIn_{1-x}Yb_xTe_2$ (0 ≤ x ≤0.10) have been investigated in the temperature range of 80-1000 K. The effective masses of electrons and holes have been determined on the basis of the kinetic parameters. It was established that starting from x = 0.05 the solid solutions of TlIn_{1-x}Yb_xTe₂ belong to narrow-gap semiconductors having high values of the interaction matrix element. It is shown that the samples of $TlIn_{1-x}Yb_xTe_2$ in the region of 0.10 ≥ x ≥ 0.05 are promising materials for the energy converters operating at high temperatures.
Źródło:
Acta Physica Polonica A; 2016, 129, 1; 69-74
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure of Some Wurtzite Semiconductors: Hybrid Functionals vs. Ab Initio Many Body Calculations
Autorzy:
Kaczkowski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1427431.pdf
Data publikacji:
2012-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.-b
71.20.Nr
Opis:
Using the first-principles projector augmented wave method, the structural and electronic properties of wurtzite crystals, AlN, GaN, InN and ZnO have been calculated. Different exchange-correlation approximations: LDA, LDA+U, GGA, GGA+U and hybrid Heyd-Scuseria-Ernzerhof method were used. We also present the values of band gap calculated within different GW approximations ($G_0W_0,$ $GW_0,$ $GW$ and $U+G_0W_0,$ the last one for materials with shallow d states). In case of structural parameters the best agreement with experiment was obtained for hybrid Heyd-Scuseria-Ernzerhof functional and in case of band gap the best agreement was for $GW$ and $U+G_0W_0$ approximation.
Źródło:
Acta Physica Polonica A; 2012, 121, 5-6; 1142-1144
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
A First Principle Study of Antifluorite $Be_2X$ (X = C, Si) Polymorph
Autorzy:
Yan, H.
Wei, Q.
Chang, S.
Guo, P.
Powiązania:
https://bibliotekanauki.pl/articles/1505408.pdf
Data publikacji:
2011-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.Nr
78.20.Ci
Opis:
The crystal structure, electronic, and mechanical properties of antifluorite $Be_2X$ (X = C, Si) are calculated using the first-principles method based on density functional theory. Our calculated lattice parameters at equilibrium volume are in good agreement with the experimental data and other theoretical calculations. In order to obtain further information, the mechanical properties including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are deduced from calculated elastic constants. Meanwhile, the sound velocity and Debye temperature are also predicted. The bonding nature in $Be_2X$ (X = C, Si) is a complex mixture of covalent and ionic characters.
Źródło:
Acta Physica Polonica A; 2011, 119, 3; 442-446
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electron-deformational phase transitions in a TlGaSe₂ layered crystal
Autorzy:
Kharkhalis, L.
Glukhov, K.
Sznajder, M.
Powiązania:
https://bibliotekanauki.pl/articles/1157770.pdf
Data publikacji:
2016-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.Nr
71.38.-k
Opis:
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.
Źródło:
Acta Physica Polonica A; 2016, 129, 1a; A-123-A-125
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Orthorhombic Phase of $La_{0.5}Bi_{0.5}NiO₃$ Studied by First Principles
Autorzy:
Kaczkowski, J.
Pugaczowa-Michalska, M.
Jezierski, A.
Powiązania:
https://bibliotekanauki.pl/articles/1397031.pdf
Data publikacji:
2018-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.-b
71.20.Nr
77.84.Bw
Opis:
The aim of presented first principles study of $La_{0.5}Bi_{0.5}NiO₃$ is to investigate electronic structure of orthorhombic phase Pbnm. The calculations show that metallicity and magnetism of the system are strongly related with hybridization between Ni 3d and O 2p. To improve the quality of the electronic structure description of the system, especially the treatment of correlation for the Ni 3d, we employ GGA, LDA, and GGA+U, LDA+U. The LSDA results give good agreement with experiment. Thus, the screening effects originating from the hybridized Ni 3d and O 2p electrons are sufficiently strong that they reduce the electronic correlations in the $La_{0.5}Bi_{0.5}NiO₃$, making it a weakly correlated metal.
Źródło:
Acta Physica Polonica A; 2018, 133, 3; 408-410
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Parameters of an Unique Condenson State in the Structure of the rm $In_4$ $Se_3$ Crystal
Autorzy:
Sznajder, M.
Lim, Y.
Glukhov, K.
Kharkhalis, L.
Bercha, D.
Powiązania:
https://bibliotekanauki.pl/articles/1410037.pdf
Data publikacji:
2012-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.-b
71.20.Nr
71.38.-k
Opis:
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.
Źródło:
Acta Physica Polonica A; 2012, 122, 6; 1115-1117
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
First-Principles Investigation of Structural and Electronic Properties of the $B_{x}Ga_{1-x}N,$ $B_{x}Al_{1-x}N, Al_{x}Ga_{1-x}N$ and $B_{x}Al_{y}Ga_{1-x-y}N$ Compounds
Autorzy:
Djoudi, L.
Lachebi, A.
Merabet, B.
Abid, H.
Powiązania:
https://bibliotekanauki.pl/articles/1418321.pdf
Data publikacji:
2012-10
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.-b
71.20.Nr
71.55.Eq
Opis:
The structural and electronic properties of the $B_{x}Ga_{1-x}N, B_{x}Al_{1-x}N,$ $Al_{x}Ga_{1-x}N$ and $B_{x}Al_{y}Ga_{1-x-y}N$ compounds were studied using the full-potential linearized augmented plane wave method, within the generalized gradient approximation. We have compared the Al and B compositions dependence on the ground state properties: lattice parameters, bulk moduli and their pressure derivative, and band gap energies. The lattice parameters are found to change linearly for $Al_{x}Ga_{1-x}N,$ exhibit a downward bowing for both $B_{x}Al_{1-x}N$ and $B_{x}Ga_{1-x}N,$ and has a very small deviation when Al is added and a large deviation when B is incorporated for $B_{x}Al_{y}Ga_{1-x-y}N$. The calculated band gap variation for the ternaries shows that the $B_{x}Ga_{1-x}N$ has a phase transition from direct-gap to indirect-gap for high boron contents (x > 0.75). As for $B_{x}Al_{1-x}N$, a direct-gap is found in the boron content range 0.07 < x < 0.83. For $Al_{x}Ga_{1-x}N$ and $B_{x}Al_{y}Ga_{1-x-y}N$ compounds, they have been found to be direct-gap materials. The results show that the $B_{x}Ga_{1-x}N,$ $B_{x}Al_{1-x}N,$ $Al_{x}Ga_{1-x}N$ and $B_{x}Al_{y}Ga_{1-x-y}N$ materials may well be useful for optoelectronic applications.
Źródło:
Acta Physica Polonica A; 2012, 122, 4; 748-753
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Peculiarities of Chemical Bonding in Crystals of the In-Se System
Autorzy:
Kharkhalis, L.
Glukhov, K.
Sznajder, M.
Powiązania:
https://bibliotekanauki.pl/articles/1376072.pdf
Data publikacji:
2014-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
61.50.Ah
71.20.Nr
Opis:
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.
Źródło:
Acta Physica Polonica A; 2014, 126, 5; 1146-1148
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Interstitial Mn in (Ga,Mn)As: Hybridization with Conduction Band and Electron Mediated Exchange Coupling
Autorzy:
Mašek, J.
Kudrnovský, J.
Máca, F.
Jungwirth, T.
Powiązania:
https://bibliotekanauki.pl/articles/2047379.pdf
Data publikacji:
2007-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Ap
71.20.Nr
75.50.Pp
Opis:
We investigate theoretically the possibility of n-type DMS based on III-V materials with Mn impurities in interstitial instead of substitutional positions, and discuss some situations when this can happen. We show that the d-states at interstitial Mn atoms in (Ga,Mn)As hybridize with both valence and conduction bands. The hybridization is strong enough to establish an indirect ferromagnetic coupling of the Mn magnetic moments mediated either by holes or by conduction electrons. Moreover, the Curie temperatures estimated within the mean-field theory are comparable with T$\text{}_{c}$ obtained for conventional materials with the same concentration of Mn$\text{}_{Ga}$.
Źródło:
Acta Physica Polonica A; 2007, 112, 2; 215-219
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Synthesis, Roentgenophase Analysis and Physical Properties of $TlIn_{1-x}Er_xSe_2$ Solid Solutions
Autorzy:
Mustafaeva, S.
Kerimova, E.
Gasanov, A.
Powiązania:
https://bibliotekanauki.pl/articles/1402129.pdf
Data publikacji:
2015-10
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.Eh
71.20.-b
71.20.Nr
71.55.-i
72.15.Eb
72.15.Rn
72.20.-i
72.20.Ee
72.20.Jv
72.30.+q
Opis:
The results of high-frequency dielectric measurements on obtained $TlIn_{1-x}Er_xSe_2$ single crystals provided an opportunity to determine the mechanisms of dielectric losses and charge transport, and also to evaluate the density of states at the Fermi level; the average time of charge carrier hopping between localized states, average hopping distance, scattering of trap states near the Fermi level; concentration of deep traps.
Źródło:
Acta Physica Polonica A; 2015, 128, 4; 697-699
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure of the Cubic Perovskites $BiMO_3$ (M = Al, Ga, In, Sc)
Autorzy:
Kaczkowski, J.
Jezierski, A.
Powiązania:
https://bibliotekanauki.pl/articles/1399112.pdf
Data publikacji:
2013-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.-b
71.20.Nr
77.84.Bw
Opis:
The electronic structure of four cubic perovskites were calculated by using density functional theory. For electronic structure calculations standard generalized gradient approximation and semilocal Tran-Blaha modified Becke-Johnson potential were used. Nonlocal hybrid Heyd-Scuseria-Ernzerhof functional was used to obtain lattice constants and bulk moduli. Standard generalized gradient approximation results are in good agreement with previous calculations but the band gap calculated within TB-mBJ are significally larger for all compounds. For $BiAlO_3$ this values are: 1.49 eV (GGA) and 2.47 eV (TB-mBJ), $BiGaO_3$: 1.23 eV (GGA) and 2.12 (TB-mBJ), BiInO_3: 0.06 eV (GGA) and 0.83 eV (TB-mBJ), BiScO_3: 0.70 eV (GGA) and 1.38 eV (TB-mBJ).
Źródło:
Acta Physica Polonica A; 2013, 124, 5; 852-854
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Bonding Analysis of BiFeO₃ Substituted by Gd³⁺
Autorzy:
Pugaczowa-Michalska, M.
Kaczkowski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1385668.pdf
Data publikacji:
2015-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.-b
71.20.Nr
77.84.Bw
Opis:
We present results of first-principles calculations for Bi₅GdFe₆O₁₈ compound in idealized the rhombohedral R3c structure for a variety of magnetic ordering. Within DFT+U approach it is found that the insulating ground state with the G-type antiferromagnetic arrangement of Fe sublattice gives a minimal total energy for BiFeO₃ substituted by magnetically active Gd³⁺. The Bi₅GdFe₆O₁₈ compound has nonzero total magnetic moment, which arises from antiparallel spin moments on Fe sites and reduced spin moment on Gd. Chemical bonding of the studied compound is analyzed using partial density of states, electron localization function and charge density distribution.
Źródło:
Acta Physica Polonica A; 2015, 127, 2; 362-364
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Resonant Spin Splitting in III-V Semiconductors
Autorzy:
Skierkowski, A.
Majewski, J. A.
Powiązania:
https://bibliotekanauki.pl/articles/2044536.pdf
Data publikacji:
2005-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.Ar
71.70.Ej
71.20.-b
71.20.Nr
Opis:
We present first-principles studies of the zero field spin splitting of energy bands in typical III-V semiconductors. Our calculations reveal that the strain induces linear-k spin splitting of the conduction band in theΓ point, which is linear in strain, and determine the magnitude of the so-called acoustic phonon constant that characterizes the magnitude of the spin splitting. In addition, we show that optical phonons lead to spin-flip processes and we present quantitative results for the spin-phonon deformation potentials in GaAs. Most importantly, the calculations show that the linear-k spin splitting can be resonantly enhanced when bands cross in a particular point of the Brillouin zone. This resonant enhancement of the bulk inversion asymmetry coupling constant by more than one order of magnitude was observed in both valence and conduction bands and can be steered by the application of the external stress. This allows tailoring of the spin relaxation and spin precession of conduction electrons in nanostructures to a much larger extent than was hitherto assumed.
Źródło:
Acta Physica Polonica A; 2005, 108, 5; 867-872
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Compositional Dependence of the Formation Energies of Substitutional and Interstitial Mn in Partially Compensated (Ga,Mn)As
Autorzy:
Mašek, J.
Turek, I.
Kudrnovský, J.
Máca, F.
Drchal, V.
Powiązania:
https://bibliotekanauki.pl/articles/2038147.pdf
Data publikacji:
2004-06
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Ap
71.20.Nr
71.55.Eq
75.50.Pp
Opis:
We use the density-functional theory to calculate the total energy of mixed crystals (Ga,Mn)As with a small concentration of various donors. We find that the formation energy of Mn depends strongly on the partial concentrations of Mn in the substitutional and interstitial positions, and on the concentration of other dopants. The composition dependence of the formation energies represents an effective feedback mechanism, resulting in the self-compensation property of (Ga,Mn)As. We show that the partial concentrations of both substitutional and interstitial Mn increase proportionally to the total concentration of Mn.
Źródło:
Acta Physica Polonica A; 2004, 105, 6; 637-644
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Disorder-Induced Effects in III-V Semiconductors with Mn
Autorzy:
Mašek, J.
Máca, F.
Powiązania:
https://bibliotekanauki.pl/articles/2035606.pdf
Data publikacji:
2002
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Ap
71.20.Nr
71.55.Eq
75.50.Pp
Opis:
The substitution of Mn in the III-V diluted magnetic semiconductors leads to a strong electron scattering on impurities. Besides the features induced in the valence band by the hybridization with the Mn d-states, also the conduction band is affected by the absence of the Mn s-states at its edge. Also the high concentration of compensating donors modifies the band structure. This is shown on the absorption coefficientε$\text{}_{2}$(ω) of GaP doped with Mn and Se. The absorption evaluated by ab initio density functional calculations starts with a smooth tail and does not show the structure typical of III-V materials. We analyze these features and the role of the donors on model systems using the tight-binding coherent potential approach.
Źródło:
Acta Physica Polonica A; 2002, 102, 4-5; 667-672
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 21

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