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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:
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:
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
Tytuł:
Influence of Spin-Orbit Interaction on Band Structure and Elastic Properties of PbTe
Autorzy:
Radzyński, T.
Łusakowski, A.
Powiązania:
https://bibliotekanauki.pl/articles/1791363.pdf
Data publikacji:
2009-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.A-
31.15.aj
71.20.-b
87.19.rd
Opis:
Inclusion of spin-orbit interaction in density functional theory calculations of PbTe band structure leads to wrong results concerning the symmetry of valence and conduction band wave functions. Using two ab initio codes: OpenMX and Quantum Espresso we show that changing the spin-orbit coupling strength in pseudopotentials for Pb it is possible to obtain proper energy gap and wave functions of proper symmetries.
Źródło:
Acta Physica Polonica A; 2009, 116, 5; 954-955
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 of DyCo$\text{}_{5}$ and DyCo$\text{}_{3}$B$\text{}_{2}$ Compounds
Autorzy:
Jezierski, A.
Kowalczyk, A.
Powiązania:
https://bibliotekanauki.pl/articles/2028907.pdf
Data publikacji:
2001-10
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
72.15.Eb
Opis:
We study the electronic structure of the hexagonal DyCo$\text{}_{5}$ and DyCo$\text{}_{3}$B$\text{}_{2}$ compounds. The magnetic moments and the band structures were calculated by ab initio self-consistent tight binding linear muffin-tin orbital method within the atomic sphere approximation. These compounds crystallize in a hexagonal structure having the P6/mmm space group. The substitution of cobalt by boron atoms changes the local environment of remaining Co atoms and leads to the decrease in the local magnetic moments as well as in the Curie temperature.
Źródło:
Acta Physica Polonica A; 2001, 100, 4; 565-572
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:
Electronic Structure and Magnetic Properties of $Ni_2MnGa_{1-x}Ge_{x}$ and Disordered $Ni_{2}MnSn$ Heusler Alloys
Autorzy:
Pugaczowa-Michalska, M.
Jezierski, A.
Dubowik, J.
Kaczkowski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1810489.pdf
Data publikacji:
2009-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.Be
71.20.-b
Opis:
In this work we present the influence of atomic disorder on the electronic and magnetic properties of $Ni_{2}MnGa_{1-x}Ge_{x}$ and $Ni_{2}MnSn$ Heusler alloys. Ab initio band calculations were performed for the experimental lattice parameters. We applied SPR-KKR-CPA methods in the local spin density approximation.
Źródło:
Acta Physica Polonica A; 2009, 115, 1; 241-243
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure of Th₇Ru₃
Autorzy:
Sahakyan, M.
Tran, V.
Powiązania:
https://bibliotekanauki.pl/articles/1031027.pdf
Data publikacji:
2018-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.15.Rf
71.18.+y
71.20.-b
74.20.Mn
74.20.Rp
Opis:
We report the results of scalar and fully relativistic electronic structure calculations for nonsuperconducting Th₇Ru₃, using the full-potential linearized-muffin-thin-orbital and full-potential linearized augmented-plane wave methods. The obtained data, including electronic band structures, density of states, Fermi surfaces and electron localization function, reveal the presence of anisotropic spin-orbit coupling but its strength, exposed by splitting energies of the order of 10-40 meV, is much weaker as compared to those of Th₇Fe₃ or Th₇Co₃ superconductors. Moreover, the lack of Van Hove singularity near the Fermi level underscores a key point of the non-occurrence of superconductivity in the studied compound.
Źródło:
Acta Physica Polonica A; 2018, 133, 3; 751-754
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Structural Design and Characterization of $BaMg_{x}Co_{2-x}Fe_{16}O_{27}$ Hexaferrites Based on ab initio Computations
Autorzy:
Bakhtiari, M.
Nabiyouni, G.
Besharati-Seidani, A.
Powiązania:
https://bibliotekanauki.pl/articles/1378257.pdf
Data publikacji:
2014-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
75.50.Gg
71.20.-b
75.75.-c
71.15.Mb
71.15.Dx
Opis:
Structural design of barium hexaferrites $BaMg_xCo_{2-x}Fe_{16}O_{27}$ (x=0.0, 1, 2) has been studied, and the magnetic and electronic structure of that has then been investigated using first principle total energy calculation. All calculations are based on the density functional theory. In order to improve the description of strongly correlated 3d electrons of iron, the general gradient approximation plus Hubbard U (GGA+U) method is used. We found that in the lowest energy configuration Mg and Co ions preferentially occupy the 6g sites. With the increase of Mg content x, the energy gap of $BaMg_xCo_{2-x}Fe_{16}O_{27}$ increases but the lattice constant of unit cell decreases. The magnetic moment of the unit cell for Mg content x=0, 1, and 2 are calculated to be 52, 49 and 46 $μ_{B}$/cell, respectively, in agreement with previous experimental results. The substitutions of Mg and Co at the $BaFe_2^{2+}Fe_{16}^{3+}O_{27}$ decrease electrical conductivity and transit it from a half-metal to semiconductor material. Based on our calculations on electronic band structure, the $BaFe_2Fe_{16}O_{27}$ (BFFO) is a weak half-metal, but $BaMg_2Fe_{16}O_{27}$ (BMFO), $BaMgCoFe_{16}O_{27}$ (BMCFO) and $BaCo_2Fe_{16}O_{27}$ (BCFO) are semiconductors. The electrical resistivity increases by increasing Mg and Co contents due to increase in porosity which prevents the hopping of charge carriers.
Źródło:
Acta Physica Polonica A; 2014, 126, 6; 1288-1292
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
Wyświetlanie 1-15 z 35

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