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Wyświetlanie 1-15 z 22
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:
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:
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:
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:
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
Tytuł:
Structural, Chemical Bonding, Electronic and Magnetic Properties of $XY_{3}$ (X = Al, Ga and Y = V, Nb, Cr, Mo) Compounds
Autorzy:
Hafeez, R.
Murtaza, G.
Khenata, R.
Wong, Kin
Naeem, S.
Khalid, M.
Alahmed, Z.
Bin Omran, S.
Powiązania:
https://bibliotekanauki.pl/articles/1398966.pdf
Data publikacji:
2015-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Ap
71.20.-b
Opis:
The metallic behavior of the band gap of intermetallic compounds has large applications in superconductivity, nickel-metal hydrides batteries, semiconductors, and heating materials. The presence of transition elements makes them more attractive for magnetic applications. In this work we studied the structural, electronic, chemical bonding, and magnetic properties of binary intermetallic compounds $XY_3$ (X = Al, Ga and Y = V, Nb, Cr, Mo). These compounds were investigated by using full potential linearized augmented plane wave plus local orbitals method. The exchange correlation potential of generalized gradient is used. Our calculated lattice constants are in good agreement with experimental values. The band structures of these compounds are purely overlapping across the Fermi level. The bonding is mainly covalent in these compounds. The density of states of the compounds shows that the major contribution arises from d-states of anions. The investigation carried out shows that the most of these compounds have ferromagnetic nature, while few are diamagnetic. On the basis of this study it is expected that these compounds can be used as a best moulds for future study on similar compounds.
Źródło:
Acta Physica Polonica A; 2015, 127, 3; 770-779
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure and Optical Properties of $Ce_{1-x} La_x Pt In$ (0
Autorzy:
Jezierski, A.
Szytuła, A.
Powiązania:
https://bibliotekanauki.pl/articles/1398671.pdf
Data publikacji:
2016-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Ap
71.15.Mb
71.20.Eh
71.23.-k
Opis:
The electronic structure of $Ce_{1-x} La_{x} Pt In$ is studied by means of ab initio full-potential local orbital basis (coherent potential approximation) (FPLO-CPA) and spin polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR-CPA) methods within the densities functional methodologies. In both methods, we have observed decrease of the density of states at the Fermi level versus of La concentration. The theoretical photoemission spectra of LaPtIn and CePtIn are compared with the experimental data and the agreement is good. We have also reported the optical properties of LaPtIn and CePtIn compounds obtained in GGA and GGA+U approximation.
Źródło:
Acta Physica Polonica A; 2016, 129, 1; 109-112
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Hyperfine Interactions of $\text{}^{57}Fe$ in #Pt_3Fe# - Ab Initio and Mössbauer Effect Studies
Autorzy:
Deniszczyk, J.
Satuła, D.
Waliszewski, J.
Rećko, K.
Olszewski, W.
Parzych, G.
Szymański, K.
Powiązania:
https://bibliotekanauki.pl/articles/1810456.pdf
Data publikacji:
2009-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Ap
71.15.Nc
71.20.-b
71.20.Be
71.20.Lp
75.50.Bb
76.80.+y
Opis:
The Mössbauer effect and ab initio investigations of an electric field gradient at $\text{}^{57}Fe$ nuclei in $Pt_3Fe$ compound are presented. It is shown that nonzero $\text{}^{57}Fe$ electric field gradient exists in the cubic $Pt_3Fe$. Ab initio study of $Pt_3Fe$ in antiferromagnetic state confirms the presence of electric field gradient at $\text{}^{57}Fe$ nuclei. Lattice, local valence electron (3d, 4p) and weakly bound 3p core electron contributions to electric field gradient are separated out and discussed in the context of the electronic structure changes upon the antiferromagnetic phase transition.
Źródło:
Acta Physica Polonica A; 2009, 115, 1; 197-199
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic States of $UNi_2$ from Photoemission Spectroscopy
Autorzy:
Zalecki, R.
Kołodziejczyk, A.
Kim-Ngan, N.
Adamska, A.
Kowalczyk, A.
Toliński, T.
Mihalik, M.
Powiązania:
https://bibliotekanauki.pl/articles/1813761.pdf
Data publikacji:
2008-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.Lp
79.60.Bm
71.15.Ap
Opis:
We measured the angle-resolved ultraviolet and X-ray photoemission spectra of $UNi_2$ single crystal. The valence band angle-resolved ultraviolet photoemission spectra were compared to the accessible band structure calculations. For $UNi_2$ the lowest binding energy strong emission at about -0.1 eV comes from U 5f states and overlaps with the Fermi edge. A small feature at -0.6 eV was ascribed also to U 5f electrons with more localised character. The higher-energy two-peak structure at about -1.2 eV and -2.1 eV comes from Ni 3d states. X-ray photoemission spectroscopy shows the standard two-line spin-orbit splitting of the Ni 2p states and of the U 4f states. Some hybridisation of the Ni 3d and U 5f state was observed in the spectra. The pronounced satellites to the Ni 2p and 3p states, associated with the on-site Coulomb repulsion and other electron correlation energies, were observed.
Źródło:
Acta Physica Polonica A; 2008, 113, 1; 407-412
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
First principles study of mechanical stability and thermodynamic properties of K₂S under pressure and temperature effect
Autorzy:
Boufadi, F.
Bidai, K.
Ameri, M.
Bentouaf, A.
Bensaid, D.
Azzaz, Y.
Ameri, I.
Powiązania:
https://bibliotekanauki.pl/articles/1070528.pdf
Data publikacji:
2016-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
62.20.de
81.40.Jj
71.15.Ap
62.20.dj
Opis:
First principles calculations on structural, elastic and thermodynamic properties of K₂S have been made using the full-potential augmented plane-waves plus local orbitals within density functional theory using generalized gradient approximation for exchange correlation potentials. The ground state lattice parameter, bulk moduli have been obtained. The second-order elastic constants, Young and shear modulus, Poisson ratio, have also been calculated. Calculated structural, elastic and other parameters are in good agreement with available data. The elastic constants and thermodynamic quantities under high pressure and temperature are also calculated and discussed.
Źródło:
Acta Physica Polonica A; 2016, 129, 3; 315-322
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Effect of the Positron Distribution on the Electron-Positron Momentum Density Calculated for SiC
Autorzy:
Rubaszek, A.
Powiązania:
https://bibliotekanauki.pl/articles/1812547.pdf
Data publikacji:
2008-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
78.70.Bj
71.15.Ap
71.20.Mq
Opis:
To interpret positron annihilation data in solids in terms of the electron momentum density, both the electron-positron interaction and positron distribution have to be considered explicitly. In the present work the influence of the shape of the positron wave function on the calculated electron-positron momentum density in elemental SiC is discussed. It is shown that the form of the positron distribution in the Wigner-Seitz cell has a considerable effect on the resulting annihilation characteristics. Calculations were performed for SiC of 3C diamond structure within the linear muffin-tin orbital-atomic spheres approximation method.
Źródło:
Acta Physica Polonica A; 2008, 113, 5; 1501-1506
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:
Photoemission Electronic States of (Mn$\text{}_{1-x}$Fe$\text{}_{x}$)$\text{}_{5}$Si$\text{}_{3}$
Autorzy:
Penc, B.
Zalecki, R.
Jezierski, A.
Szytuła, A.
Kołodziejczyk, A.
Ivanov, V.
Powiązania:
https://bibliotekanauki.pl/articles/2043378.pdf
Data publikacji:
2005-06
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
79.60.-i
71.20.Gj
71.15.Ap
Opis:
The core-level and valence band electronic states studies of single crystalline transition metal silicides (Mn$\text{}_{1-x}$Fe$\text{}_{x}$)$\text{}_{5}$Si$\text{}_{3}$ (x=0 and 0.05) by the X-ray and ultraviolet photoemission spectroscopies are reported. The Mn 2p core-level spectra for both compounds were ascribed to the relevant Mn sites in their crystal structure. The valence band spectra were compared with the result of ab-initio band calculations using the tight-binding linear muffin-tin orbital method. It was concluded that the enhancement of the spectral density within the 2 eV binding energy region below the Fermi energy comes from the effect of strongly correlated Mn 3d electrons.
Źródło:
Acta Physica Polonica A; 2005, 107, 6; 967-976
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Influence of Atomic Sphere Radii on the Electron-Positron Momentum Density Calculated for SiC within the LMTO-ASA
Autorzy:
Rubaszek, A.
Powiązania:
https://bibliotekanauki.pl/articles/2047158.pdf
Data publikacji:
2006-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
78.70.Bj
71.15.Ap
71.20.Mq
Opis:
The atomic sphere approximation consists in replacing the Wigner-Seitz polyhedron, containing individual atom, by the sphere of the same volume. In the case of several not equivalent atoms per primitive cell, e.g. for SiC, the radii of atomic spheres, centred at different atoms, are not uniquely determined and should be judiciously chosen. In the present work one studies the effect of choice of atomic sphere radii on the resulting electron band structure and momentum density as well as the electron-positron momentum density. Calculations were performed for SiC within the linear muffin-tin orbital atomic sphere approximation method.
Źródło:
Acta Physica Polonica A; 2006, 110, 5; 683-689
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 22

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