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Tytuł:
Effect of the Order on the Structural and Magnetic Properties of Fe-X (X=Al, Si) Alloys with B2 Structure
Autorzy:
Deniszczyk, J.
Powiązania:
https://bibliotekanauki.pl/articles/2014406.pdf
Data publikacji:
2000-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.Lp
71.15.La
75.50.Bb
75.30.-m
71.15.Fv
Opis:
Previous ab initio super-cell calculations of the magnetic properties of the ordered Fe$\text{}_{1-x}$Al$\text{}_{x}$ alloy in the B2 structure are extended to include the disordered state of the alloy and completed with the calculations for ordered and disordered Fe$\text{}_{1-x}$Si$\text{}_{x}$ alloys. The configurations of the Fe atoms in the anti-site (AS) positions of Fe-X super-cell with the antiferromagnetic order were found. The ground state of Fe$\text{}_{1-x}$Al$\text{}_{x}$ with x≃ 0.3 shows the antiferromagnetic order of the Fe-AS magnetic moments. The concentration dependence of the equilibrium lattice parameter and magnetic moment of Fe$\text{}_{1-x}$X$\text{}_{x}$ in the ordered and disordered state differ qualitatively.
Źródło:
Acta Physica Polonica A; 2000, 98, 5; 543-546
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Influence of the Local Environment on the Magnetic Properties of the Ordered Fe$\text{}_{1-x}$Al$\text{}_{x}$ Alloy
Autorzy:
Deniszczyk, J.
Powiązania:
https://bibliotekanauki.pl/articles/2013232.pdf
Data publikacji:
2000-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.La
71.15.Fv
71.20.Lp
75.50.Bb
75.30.-m
Opis:
The electronic and magnetic properties of the ordered binary Fe$\text{}_{1-x}$Al$\text{}_{x}$ alloy with the B2 crystal structure were calculated for Al concentrations x=0.1875-0.5 using the supercell structure. The calculations showed that for increasing Al contents the average magnetization of Fe$\text{}_{1-x}$Al$\text{}_{x}$ falls down rapidly. Upon lowering the unit cell volume, almost all configurations of compositions with x ≥ 0.25 show the abrupt change of magnetic state from the high moment magnetic state to the low moment magnetic state with the moment reduction 0.6-0.8 μ$\text{}_{B}$ per atom. The configurations were found for which the low moment magnetic state solutions with the antiferromagnetic alignment of magnetic moments of Fe atoms at antisite positions are stable.
Źródło:
Acta Physica Polonica A; 2000, 97, 3; 583-586
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Stability phase diagram of the Ir-Pt solid solution - numerical modelling from first principles
Autorzy:
Woźniakowski, A.
Deniszczyk, J.
Powiązania:
https://bibliotekanauki.pl/articles/333620.pdf
Data publikacji:
2013
Wydawca:
Uniwersytet Śląski. Wydział Informatyki i Nauki o Materiałach. Instytut Informatyki. Zakład Systemów Komputerowych
Tematy:
ab-initio phase diagram modelling
Monte Carlo (MC) simulations
density functional theory
DFT
obliczenia ab initio
modelowanie diagramu fazowego
symulacja Monte Carlo
teoria funkcjonału gęstości
Opis:
First principles based numerical methods are used to determine the phase stability diagram of the Ir–Pt solid solution with A1-type crystal structure. Ising-like cluster expansion formalism was used to construct the lattice Hamiltonian. Phase diagram was calculated with the use of Monte Carlo simulations. Miscibility gap in this system was predicted. Calculated consolute temperature (TC) is about 1250 K at 50% of platinum when excess vibrational contribution to the free energy was included. The result is in good quantitative agreement with experimental data.
Źródło:
Journal of Medical Informatics & Technologies; 2013, 22; 265-269
1642-6037
Pojawia się w:
Journal of Medical Informatics & Technologies
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic and Magnetic Properties of Y(FeV)$\text{}_{12}$ Compound and its Carbides
Autorzy:
Deniszczyk, J.
Borgieł, W.
Powiązania:
https://bibliotekanauki.pl/articles/1956235.pdf
Data publikacji:
1997-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
76.80.+y
75.50.Bb
Opis:
Electronic and magnetic properties of body centered tetragonal YFe$\text{}_{8}$V$\text{}_{4}$ carbon doped compounds were determined by tight-binding linear muffin-tin orbitals method assuming experimental values of lattice constants. Total, partial densities of states and magnetic moments for YFe$\text{}_{8}$V$\text{}_{4}$ and its carbides for different positions of carbon within unit cell of parent compound were calculated and discussed. In spite of carbides' unit volume decrease enhancement of magnetization and Curie temperature were obtained. Results are in quantitative agreement with experimental data.
Źródło:
Acta Physica Polonica A; 1997, 91, 2; 459-462
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Band Structure and Magnetic Properties of DO$\text{}_{3}$-Type Fe$\text{}_{3-x}$V$\text{}_{x}$Al Alloys. Super-Cell Approach
Autorzy:
Deniszczyk, J.
Borgieł, W.
Powiązania:
https://bibliotekanauki.pl/articles/2014414.pdf
Data publikacji:
2000-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.Eh
71.20.-b
72.15.-v
72.10.-d
Opis:
The electronic structure of Fe$\text{}_{3-x}$V$\text{}_{x}$Al alloys was calculated using the super-cell methodology of alloy modeling. The concentration range of x=0.0÷1.0 was investigated. For a concentration of x=0.0625 the energy based analysis reveals that vanadium prefers to replace the Fe atom at sites with the octahedral coordination. It was found that the iron atoms coordinated by the eight nearest-neighbor Fe atoms preserve their high magnetic moment up to a concentration of x=0.9375 even though the average total magnetic moment goes to zero. The relatively high (≃ -1.0μB) negative magnetic moment of V remains constant up to x≃ 0.5. In the concentration range of x=0.75÷0.9375 the gap at ε$\text{}_{F}$ of the minority density of states is observed while the majority density of states displays a sharp peak structure at the Fermi energy. This feature suggests the heavy-fermion behavior of the Fe$\text{}_{2}$VAl compound.
Źródło:
Acta Physica Polonica A; 2000, 98, 5; 551-554
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Scalar Relativistic Spin Polarized Electronic Structure of Ferromagnetic fcc GdAl$\text{}_{2}$
Autorzy:
Borgieł, W.
Deniszczyk, J.
Powiązania:
https://bibliotekanauki.pl/articles/1929823.pdf
Data publikacji:
1993-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.25.Pi
75.30.-m
75.50.Cc
Opis:
One-particle electronic states of ferromagnetic single crystal Laves phase GdAl$\text{}_{2}$ is calculated with the help of augmented spherical waves, based on density functional theory. Density of states, partial densities of states are presented. The behavior of the spectrum in the vicinity of the Fermi energy and the number of occupied states are discussed in detail.
Źródło:
Acta Physica Polonica A; 1993, 84, 6; 1071-1083
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure and Electron-Transport Properties of (Gd$\text{}_{1-x}$Y$\text{}_{x}$)$\text{}_{2}$In Compounds
Autorzy:
Borgieł, W.
Deniszczyk, J.
Powiązania:
https://bibliotekanauki.pl/articles/2013400.pdf
Data publikacji:
2000-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
72.10.-d
72.15.-v
71.20.Eh
71.20.-b
Opis:
Based on the electronic structure of the ferromagnetic Gd$\text{}_{2}$In and (Gd$\text{}_{0.5}$ Y$\text{}_{0.5}$)$\text{}_{2}$In compounds the high-temperature magnetic part of the electrical resistivity of (Gd$\text{}_{1-x}$Y$\text{}_{x}$)$\text{}_{2}$In as a function of Y concentration was calculated and analyzed. The main interaction which causes the finite magnetic part of the conductivity was assumed in a form of stochastically distributed in space s-f interaction. The calculated resistivity of (Gd$\text{}_{1-x}$Y$\text{}_{x}$)$\text{}_{2}$In alloys qualitatively reproduces the experimental data.
Źródło:
Acta Physica Polonica A; 2000, 97, 5; 783-786
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Theoretical and Mössbauer Effect Study of Magnetic and Electronic Properties of Fe$\text{}_{3}$Al Compound
Autorzy:
Deniszczyk, J.
Frąckowiak, J. E.
Powiązania:
https://bibliotekanauki.pl/articles/1956205.pdf
Data publikacji:
1997-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
75.50.Bb
75.10.Lp
Opis:
The electronic properties of Fe$\text{}_{3}$Al were determined experimentally, with the use of the Mossbauer spectroscopy, and theoretically. The band structure of the compounds was investigated applying the self-consistent tight-binding linear muffin tin orbital method. The calculated Fermi contact term of hyperfine fields and the isomer shifts are in good agreement with the values resulting from analysis of experimental data. The different kinds of electron transfer estimated on the base of the proposed "additive model" are also strongly supported by calculations.
Źródło:
Acta Physica Polonica A; 1997, 91, 2; 455-458
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Ab initio study of the effect of pressure on the hyperfine parameters of 57Fe in bcc phase
Autorzy:
Michalecki, T.
Deniszczyk, J.
Frąckowiak, J.
Powiązania:
https://bibliotekanauki.pl/articles/148860.pdf
Data publikacji:
2003
Wydawca:
Instytut Chemii i Techniki Jądrowej
Tematy:
TB-LMTO
FP-LAPW
Fe-bcc
hyperfine magnetic field
isomer shift
Opis:
In this paper the results of studies on the effect of pressure on hyperfine magnetic field (Bf) and isomer shift (IS) for Fe-bcc are presented. Two calculation methods were used: TB-LMTO (Tight Binding Linear Muffin-Tin) and FP-LAPW (Full Potential Linearized Augmented Plane Wave) and the obtained results have been compared. Both methods lead to comparable results. In the study a particular emphasis has been laid on investigations of the atomic core electrons (1s, 2s, 3s) and of the conduction electrons 4s on the Bf and IS values. The calculated values of the dIS/dlnV and dlnB /dlnV parameters give evidence of good conformity with those derived from experimental data.
Źródło:
Nukleonika; 2003, 48,suppl.1; 45-48
0029-5922
1508-5791
Pojawia się w:
Nukleonika
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Hyperfine Interaction Parameters in $Fe_{28}Al_{72}:$ $\text{}^{57}Fe$ Mössbauer Spectroscopy and Ab Initio Study
Autorzy:
Hanc, A.
Deniszczyk, J.
Kansy, J.
Powiązania:
https://bibliotekanauki.pl/articles/1427489.pdf
Data publikacji:
2012-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
76.80.+y
61.05.Qr
71.20.-b
Opis:
The paper discusses a theoretical model that associates the shape of the Mössbauer spectrum with the configuration of atoms in local surroundings of the Mössbauer nuclide. Using the model we analyse the Mössbauer spectra of $Fe_{72}Al_{28}$ alloys after various heat treatments. Basing on the model calculations the hyperfine structure parameters describing an effect of an Al atom in the first and the second coordination shell of $\text{}^{57}Fe$ atom are evaluated. Using these parameters the values of hyperfine magnetic field and isomers shift for the atomic configurations present in stoichiometric $Fe_3Al$ are estimated and compared with the results of ab initio calculations.
Źródło:
Acta Physica Polonica A; 2012, 121, 5-6; 1154-1155
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Magnetic and Electronic Properties of Disordered $(Gd_{1 - x}Y_{x})_7Pd_3$ Alloys - Theoretical Study
Autorzy:
Woźniakowski, A.
Deniszczyk, J.
Borgieł, W.
Powiązania:
https://bibliotekanauki.pl/articles/1427511.pdf
Data publikacji:
2012-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.Eh
75.30.Mb
71.23.-k
Opis:
The ab initio study of electronic and magnetic properties of $(Gd_{1 - x}Y_{x})_7Pd_3$ alloys are presented. The electronic structure calculations were performed using FP-LAPW method. Basing on the ground-state single-electron results the many particle s-f model for disordered alloy with strongly correlated band electrons was parameterized. The concentration dependence of the band structure, magnetic moment, and the Curie temperature is presented and discussed in reference to experimental data.
Źródło:
Acta Physica Polonica A; 2012, 121, 5-6; 1159-1161
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electrical Conductivity for the Strongly Correlated and Hybridized Hubbard Band
Autorzy:
Kosimow, R.
Borgieł, W.
Deniszczyk, J.
Powiązania:
https://bibliotekanauki.pl/articles/2013654.pdf
Data publikacji:
2000-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.10.Fd
71.27.+a
72.10.-d
72.15.-v
Opis:
The magnetic and electrical transport properties of strongly correlated Hubbard band (f-band) hybridizing with the non-correlated conduction band (c-band) was studied. The many-body model Hamiltonian was treated within the modified alloy analogy scheme and the resulting one-body problem was solved with the use of coherent potential approximation. Within the Kubo-Greenwood formalism the dc electrical conductivity for bcc magnetic system was calculated and its variation with temperature and number of electrons was examined for different values of the Coulomb and hybridization (V) coupling constants. We found that the effect of strong correlations and hybridization on the conductivity is similar to that produced by the scattering due to the s-f interaction (spin disorder resistivity).
Źródło:
Acta Physica Polonica A; 2000, 97, 5; 799-802
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
First principles study of the isomer shift in Fe44M6Al50 (M = Ti, V, Cr, Co, Ni, Cu) alloys with B2 structure
Autorzy:
Michalecki, T.
Deniszczyk, J.
Frąckowiak, J.
Powiązania:
https://bibliotekanauki.pl/articles/147195.pdf
Data publikacji:
2004
Wydawca:
Instytut Chemii i Techniki Jądrowej
Tematy:
iron
aluminum
isomer shift
Fe-Al compound
LMTO
Opis:
The 57Fe isomer shift for Fe44M6Al50 intermetallics with the B2 structure doped with M = Ti, V, Cr, Co, Ni and Cu additions has been calculated with the tight-binding linear muffin-tin orbital (TB-LMTO) method. The effect of variation of Wigner-Seitz (WS) spheres radii on the calculated equilibrium lattice parameter (a) and isomer shift (IS) was analyzed. The calculations have shown that the 57Fe isomer shift in Fe44M6Al50 intermetallics is directly proportional to the changes in the local 4s electronic charge at Fe atoms involved by M addtions. The screening effect of 4s electrons due to changes in (4p + 3d) electronic charge is of secondary importance. The calculated dependence of the average IS on nuclear charge (Z) of the alloying metal (M) follows qualitatively the tendency observed experimentally for the M impurities in the Fe host.
Źródło:
Nukleonika; 2004, 49,suppl.3; 3-6
0029-5922
1508-5791
Pojawia się w:
Nukleonika
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Ab Initio Study of Electronic Structure and Magnetic Properties of $Gd(Ni_{1-x}Fe_x)_3$ Alloys
Autorzy:
Deniszczyk, J.
Woźniakowski, A.
Borgieł, W.
Powiązania:
https://bibliotekanauki.pl/articles/1427490.pdf
Data publikacji:
2012-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.Be
79.60.Bm
Opis:
We present the ab initio investigations of the electronic and magnetic properties of magnetocaloric $Gd(Ni_{1-x}Fe_x)_3$ alloys. To simulate fractional concentrations the supercell approach was implemented and different configurations of iron atoms were considered. Energetical analysis of site preference and magnetic order was performed. The concentration dependence of the averaged total and local magnetic moments and of the valence band photoemission spectra are presented and discussed in reference to experimental data.
Źródło:
Acta Physica Polonica A; 2012, 121, 5-6; 1156-1158
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Effect of Noncollinear Magnetic Order on the Hyperfine Interactions in $Pt_{3}Fe$
Autorzy:
Woźniakowski, A.
Deniszczyk, J.
Szymański, K.
Powiązania:
https://bibliotekanauki.pl/articles/1506637.pdf
Data publikacji:
2011-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.Be
71.20.Lp
75.50.Bp
76.80.+y
Opis:
The investigations of the hyperfine interactions in $Pt_{3}Fe$ with the noncollinear magnetic order by means of ab initio methods are presented. It is shown that the ground state magnetic order of $Pt_{3}Fe$ is of noncollinear character. Electric field gradient and hyperfine magnetic field at $\text{}^{57}Fe$ nucleus were calculated and their dependence on the strength of Coulomb correlation interaction is discussed. The calculated values of electric field gradient correspond with the experimental data and the best agreement was found when the enhanced Coulomb correlation interaction for 3d-states of Fe was considered. Lattice, local valence electron (3d, 4p) and weakly bound 3p semicore electron contributions to electric field gradient are separated out and discussed.
Źródło:
Acta Physica Polonica A; 2011, 119, 1; 65-67
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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