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Wyświetlanie 1-15 z 239
Tytuł:
Influence of Local Environment on the Electronic Structure and Magnetic Properties of Ni$\text{}_{1-x}$Cu$\text{}_{x}$MnSb Alloys
Autorzy:
Jezierski, A.
Szytuła, A.
Powiązania:
https://bibliotekanauki.pl/articles/2013241.pdf
Data publikacji:
2000-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.Ar
31.15.Ew
71.15.Mb
71.15.-m
71.15.La
71.20.-b
71.20.Be
Opis:
The magnetic ordering in Ni$\text{}_{1-x}$Cu$\text{}_{x}$MnSb alloys changes from ferromagnetic (x=0) to antiferromagnetic (x=1). The X-ray and neutron diffraction showed that the systems crystallise in C1$\text{}_{b}$ type structure. We present an influence of the local chemical ordering on the electronic and magnetic properties of Ni$\text{}_{1-x}$Cu$\text{}_{x}$MnSb alloys. The band structure and the magnetic moments were calculated by the spin-polarised linear muffin-tin orbital in the atomic sphere approximation method for the experimental values of the lattice parameters. The magnetic moment of Mn increases from 3.8 μ$\text{}_{B}$ for x=0 to 4.18 μ$\text{}_{B}$ for x=1.
Źródło:
Acta Physica Polonica A; 2000, 97, 3; 607-610
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic and Magnetic Properties of $Co_{3}V_{2}O_{8}$ Compound
Autorzy:
Jezierski, A.
Szymczak, R.
Szymczak, H.
Kaczkowski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1810487.pdf
Data publikacji:
2009-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
71.15.-m
71.15.Ap
71.15.Mb
71.20.Be
Opis:
The band structures and the magnetic properties of $Co_{3}V_{2}O_{8}$ compound have been calculated by ab initio scalar-relativistic full potential local orbital method within the local spin density approximation. The band calculations were performed for para-, ferro-, and antiferromagnetic $Co_{3}V_{2}O_{8}$ compounds. The main contribution to the density of states at the Fermi energy comes from minority 3d states of cobalt atoms.
Źródło:
Acta Physica Polonica A; 2009, 115, 1; 238-240
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Natural Bond Orbital (NBO) Population Analysis of 1-Azanapthalene-8-ol
Autorzy:
Gangadharan, Rubarani
Sampath Krishnan, S.
Powiązania:
https://bibliotekanauki.pl/articles/1205799.pdf
Data publikacji:
2014-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
33.20.Tp
31.15.Ae
31.15.Ar
31.15.Ew
Opis:
The molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis. The electron density based local reactivity descriptors such as the Fukui functions were calculated. The dipole moment (μ) and polarizability (α), anisotropy polarizability (Δ α) and first order hyperpolarizability $(β_\text{tot})$ of the molecule have been reported.
Źródło:
Acta Physica Polonica A; 2014, 125, 1; 18-22
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Seebeck Coefficient of CePd$\text{}_{3}$
Autorzy:
Mahan, G. D.
Bartkowiak, M.
Powiązania:
https://bibliotekanauki.pl/articles/2011215.pdf
Data publikacji:
2000-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
72.15.Jf
72.15.Qm
75.20.Hr
Opis:
Rare earth compounds have potential applications in thermoelectric devices due to their large value of conductivity and Seebeck coefficient. CePd$\text{}_{3}$ has the highest reported Seebeck coefficient (S ~ 125 μV/K), when doped appropriately, among all rare-earth compounds. This high value is explained as a result of the placement of the cerium f$\text{}^{1}$ level.
Źródło:
Acta Physica Polonica A; 2000, 97, 1; 37-42
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure and Transport Properties of UFe$\text{}_{2}$ System
Autorzy:
Szlaferek, A.
Szajek, A.
Baszyński, J.
Smardz, L.
Kowalczyk, A.
Timko, M.
Powiązania:
https://bibliotekanauki.pl/articles/2013662.pdf
Data publikacji:
2000-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.La
71.20.Lp
72.15.Eb
Opis:
The electronic structure of the UFe$\text{}_{2}$ compound was studied by X-ray photoemission spectroscopy and ab initio self-consistent tight binding muffin tin orbital method. This compound crystallizes in a cubic Laves phase. The calculated valence band spectrum is characterized by two peaks due to U(5f) and Fe(3d) states. We have found a good agreement between the experimental valence band spectrum and theoretical ab initio calculations. The carrier concentration estimated from the Hall effect amounts to ≈10$\text{}^{22}$ cm$\text{}^{-3}$.
Źródło:
Acta Physica Polonica A; 2000, 97, 5; 815-818
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Weak Antilocalization in Quantum Wells
Autorzy:
Knap, W.
Skierbiszewski, C.
Litwin-Staszewska, E.
Kobbi, F.
Zduniak, A.
Robert, J.
Pikus, G.
Iordanskii, S.
Mosser, V.
Zekentes, K.
Powiązania:
https://bibliotekanauki.pl/articles/1873111.pdf
Data publikacji:
1995-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
72.15.Lh
73.20.Fz
72.15.Rn
Opis:
Spin relaxation in degenerated two-dimensional (2D) electron gas is studied by measurements of the magnetic field dependence of the weak antilocalization corrections to the conductivity in GaInAs quantum wells. Consistent quantitative (up to order of magnitude) description of weak antilocalization data on GaAs like heterojunctions and quantum wells was obtained. Our results show that spin precession around the effective magnetic field direction as described by the Dyakonov-Perel model is the main spin relaxation mechanism in degenerated 2D electron gas in semiconductors with no inversion symmetry.
Źródło:
Acta Physica Polonica A; 1995, 87, 2; 427-432
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Band Structure of Ru₃Sn₇
Autorzy:
Sahakyan, M.
Tran, V.
Powiązania:
https://bibliotekanauki.pl/articles/1385432.pdf
Data publikacji:
2015-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Ap
31.15.A-
74.20.Pq
Opis:
The first-principle band structure calculations for Ru₃Sn₇ and Mo₃Sb₇ were carried out using the full-potential linearized muffin tin orbital method. It was shown that the valence band contribution is mainly due to the 4d electrons of Ru(Mo), while the contribution from the 5p-Sn(Sb) orbitals is relatively small. Furthermore, the 4d and 5p orbitals located near the Fermi level have the non-hybridized characters, thus presumably contributing independently to the total density of states. A comparison of the density of states of two compounds reveals an essential difference in the structures and magnitudes. We estimated the mass enhancement factor and Stoner product and discussed these differences regarding to electronic and magnetic behaviour of these compounds.
Źródło:
Acta Physica Polonica A; 2015, 127, 2; 303-305
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Structure and Vibrational Studies of ±1-(1H-Benzoimidazol-2-YL) Ethanol, Using DFT Method
Autorzy:
Oturak, H.
Kaya Kinaytürk, N.
Şahın, G.
Powiązania:
https://bibliotekanauki.pl/articles/1402488.pdf
Data publikacji:
2015-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
33.20.Tp
31.15.A-
31.15.E-
Opis:
In this study, conformational analysis and quantum chemical calculations of ±1-(1H-Benzoimidazol-2-YL) Ethanol were carried out. The geometric structure, infrared intensities, UV-VIS spectrum, HOMO-LUMO energies, $\text{}^1H$ and $\text{}^{13}C$ nuclear magnetic resonance (NMR) chemical shifts were calculated by using the density functional method (DFT/B3LYP) with 6-311++G(d,p) basis set. The vibrational studies were interpreted in terms of potential energy distribution (PED). Finally, calculated values were compared with the experimental ones.
Źródło:
Acta Physica Polonica A; 2015, 128, 2B; B-417-B-421
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
A New Approach to Deriving Interatomic Many-Body Interactions in Metals
Autorzy:
Gurskii, Z.
Krawczyk, J.
Powiązania:
https://bibliotekanauki.pl/articles/1992708.pdf
Data publikacji:
1998-10
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Nc
71.15.Hx
34.20.Cf
Opis:
An original method of treating the kinetic and exchange-correlation energies functionals in terms of many particle interactions was developed. It is based on utilizing the local density approximation. The total electron density, extracted from the ab initio band structure calculations, is expressed as a linear superposition of contributions from the individual pseudoions embedded in the uniform background. The explicit expressions for the pair and triplet potentials are presented. The general form for the part of the pair interatomic interactions caused by the kinetic and the exchange-correlation effects is obtained. Relationship between the developing approach and the perturbation theory in pseudopotential is analysed. Unlike the perturbation theory the advanced approach allows one to calculate accurately the so-called reducible contributions to the pair potential arising from the n -particle (n>2) interactions. It corresponds to summing certain series in pseudopotential. Contribution of the electron-nonlocal pseudopotential interactions to the pair interatomic ones is considered within the concept of the fully separable pseudopotentials.
Źródło:
Acta Physica Polonica A; 1998, 94, 4; 671-682
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Nuclear Quadrupole Coupling Tensor of Ch$\text{}_{2}$Cl$\text{}_{2}$: Comparison of Quadrupolar and Structural Angles in Methylene Halides
Autorzy:
Kisiel, Z.
Kosarzewski, J.
Pszczółkowski, L.
Powiązania:
https://bibliotekanauki.pl/articles/1967844.pdf
Data publikacji:
1997-09
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
33.15.Dj
33.15.Pw
33.20.Bx
Opis:
Nuclear quadrupole hyperfine structure in 2$\text{}_{1,2}$ ← 3$\text{}_{0,3}$ and 1$\text{}_{1,1}$ ← 2$\text{}_{0,2}$ rotational transitions of CH$\text{}_{2}^{35}$Cl$\text{}_{2}$ at 9.2 and 15.9 GHz, respectively, was measured with a newly constructed pulsed supersonic beam, cavity Fourier transform microwave spectrometer. All components of nuclear quadrupole splitting tensors of the chlorine nuclei in inertial and in principal quadrupole axes were determined. It is shown that in methylene halide molecules nuclear quadrupole information leads to a value for ∠(XCX) which is systematically larger than ∠(XCX) defined by the positions of the nuclei. Some novel features of the spectrometer are also described.
Źródło:
Acta Physica Polonica A; 1997, 92, 3; 507-516
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Structural, Elastic, Electronic, and Optical Properties of Cubic Perovskite $CsCaCl_3$ Compound: An ab initio Study
Autorzy:
Ephraim Babu, K.
Murali, N.
Vijaya Babu, K.
Taddesse Shibeshi, Paulos
Veeraiah, V.
Powiązania:
https://bibliotekanauki.pl/articles/1365219.pdf
Data publikacji:
2014-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.15.Ap
71.20.-b
Opis:
Structural, elastic, electronic, and optical properties of cubic perovskite $CsCaCl_3$ are calculated using the full-potential linearized augmented plane wave method in the density functional theory. The exchange-correlation potential is evaluated using the local density approximation and generalized gradient approximation. Further, the modified Becke-Johnson potential is also applied for studying the electronic and optical properties. The calculated structural properties such as equilibrium lattice constant, the bulk modulus and its pressure derivative are in good agreement with the available data. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young's modulus and Poisson's ratio are calculated. The calculations of electronic band structure, density of states and charge density show that this compound has an indirect energy band gap (M-Γ) with a mixed ionic and covalent bonding. Calculations of the optical spectra such as the real and imaginary parts of dielectric function, optical reflectivity, absorption coefficient, optical conductivity, refractive index, extinction coefficient and electron energy loss are performed for the energy range of 0-30 eV. Most of the studied properties are reported for the first time for $CsCaCl_3$.
Źródło:
Acta Physica Polonica A; 2014, 125, 5; 1179-1185
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure of Ternary Antimonides YbPdSb
Autorzy:
Hermanowicz, M.
Jezierski, A.
Kaczkowski, J.
Kaczorowski, D.
Powiązania:
https://bibliotekanauki.pl/articles/1810476.pdf
Data publikacji:
2009-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
71.15.Ap
71.15.Mb
71.20.Eh
71.20.Lp
Opis:
In this paper we present the electronic structure and magnetic properties of YbPdSb in low-temperature MgAsAg-type structure and high-temperature TiNiSi-type structure. The calculations were performed by ab initio full-relativistic full potential local orbital method within the local spin density approximation. Ab initio calculations showed the metallic character of YbPdSb compound in both structures. The density of states at the Fermi level is greater in high-temperature than in low-temperature structure.
Źródło:
Acta Physica Polonica A; 2009, 115, 1; 226-228
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic and Optical Properties of Heterostructures based on Indium Chalcogenides
Autorzy:
Kharkhalis, L.
Glukhov, K.
Babuka, T.
Powiązania:
https://bibliotekanauki.pl/articles/1033780.pdf
Data publikacji:
2017-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.A-
31.15.ae
71.15.Mb
71.20.-b
74.20.Pq
73.21.Cd
Opis:
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.
Źródło:
Acta Physica Polonica A; 2017, 132, 2; 319-321
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Effect of Hydrogenation on the Electronic Structure of HoNiSn - Ab Initio Calculations
Autorzy:
Jezierski, A.
Szajek, A.
Jurczyk, M.
Powiązania:
https://bibliotekanauki.pl/articles/1537053.pdf
Data publikacji:
2010-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
71.15.Ap
71.15.Mb
71.20.Eh
71.20.Lp
Opis:
The electronic and magnetic properties of HoNiSn alloy are studied by ab initio full relativistic full potential local orbital method within the local density approximation. The electronic structures are reported for two crystallographic structures: orthorhombic TiNiSi type and the hexagonal ZrNiAl-type structure. We also study the influence of hydrogenation on the electronic structure of $HoNiSnH_{0.66}$. Ab initio calculations have shown that in the both type of structures the Fermi level is located at the 4f peak of Ho, however we observed the modification of 3d peaks from nickel atoms below the Fermi energy. The hydrogenation leads to increase of the density of states at the Fermi level.
Źródło:
Acta Physica Polonica A; 2010, 118, 2; 346-349
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure of Ternary Antimonides GdNiSb
Autorzy:
Wei, X.
Hu, X.
Dai, Y.
Lei, T.
Chu, S.
Deng, J.
Powiązania:
https://bibliotekanauki.pl/articles/1505358.pdf
Data publikacji:
2011-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
71.15.Ap
71.15.Mb
71.20.Eh
71.20.Lp
Opis:
In the paper density functional theory method was applied to explore the electronic and magnetic properties of the GdNiSb in low-temperature phase with cubic MgAsAg-type structure and in the high-temperature phase. The calculations were performed by first principles full-relativistic full potential local orbital method within the local spin density approximation. The calculations results show the metallic character of GdNiSb compound in the high-temperature phase with hexagonal $AlB_2$-type structure. For the low-temperature phase of the cubic GdNiSb system, they indicate a semiconducting behavior. The density of states below the Fermi level is greater in high-temperature phase than in low-temperature one, the calculated magnetic moment is in good agreement with an available experimental value.
Źródło:
Acta Physica Polonica A; 2011, 119, 3; 405-407
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 239

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