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    Wyświetlanie 1-7 z 7
    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:
    Electronic Structure of $Sm(Ni_{1-x}Co_{x})_3$ Alloys - XPS and ab initio Study
    Autorzy:
    Majtyka, A.
    Sikora, M.
    Blachiński, D.
    Chełkowska, G.
    Deniszczyk, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/1397014.pdf
    Data publikacji:
    2018-03
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.20.Be
    79.60.Bm
    Opis:
    The band structure investigations for $Sm(Ni_{1-x}Co_{x})_3$ alloys by means of X-ray photoelectron spectroscopy (XPS) and an ab initio density functional theory (DFT) calculations are presented. The aim was to determine an effect of Ni/Co substitution on the electronic structure of the alloys. Investigations have shown that the Ni/Co substitution results in a reconstruction of the valence band (VB), especially the intensity near the Fermi level decreases with Co content. An ab initio simulated XPS VB spectra agree qualitatively with experimental ones with the exception of the Sm-4f sub-spectra where the multiplet decomposition is observed. Calculations shown that variation of magnetization in $Sm(Ni_{1-x}Co_{x})_3$ is driven mainly by the Ni/Co-3d and Sm-5d states polarization and increases linearly with rising Co content.
    Źródło:
    Acta Physica Polonica A; 2018, 133, 3; 673-675
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Effect of Alloying on Magnetism and Electronic Structure of $Gd(In_{1-x}Snₓ)₃$ System - ab initio Study
    Autorzy:
    Deniszczyk, J.
    Bajorek, A.
    Chełkowska, G.
    Zipper, E.
    Powiązania:
    https://bibliotekanauki.pl/articles/1386400.pdf
    Data publikacji:
    2015-02
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.20.Be
    79.60.Bm
    Opis:
    We present the results of ab initio study of electronic and magnetic properties of $Gd(In_{1-x}Snₓ)₃$ alloys carried out with the use of FP-LAPW method. Our precise ab initio calculations for the first time uniquelly confirmed experimentally based predictions that the ground state magnetic structure of the alloys is antiferromagnetic and that upon the In/Sn substitution the magnetic structure undergo transition, changing the antiferromagnetic ordering from the (π00)-type for the GdSn₃ compound to the (ππ0)-type for the GdIn₃ one. Moreover, calculations gave an explanation of the oscillatory variation of density of states at Fermi level indicated by XPS measurements.
    Źródło:
    Acta Physica Polonica A; 2015, 127, 2; 427-429
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Ab Initio Study of Electronic and Magnetic Structure and Structural Phase Transition of $(Fe_{1 - x}Mn_{x})_2P_{1 - y}Ge_{y}$ Alloys
    Autorzy:
    Deniszczyk, J.
    Woźniakowski, A.
    Kolano, R.
    Kolano-Burian, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/1427520.pdf
    Data publikacji:
    2012-05
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.20.Be
    75.20.Hr
    Opis:
    The paper presents results of the ab initio electronic structure calculations performed for the $(Fe_{0.5}Mn_{0.5})_2P_{0.67}Ge_{0.33}$ alloy, a member of $(Fe_{1 - x}Mn_{x})_2P_{1 - y}Ge_{y}$ family of alloys showing a giant magnetocaloric effect. Calculations confirmed the strong relationship between the magnetic state and crystal structure of the alloy. To investigate the isostructural phase transition driven by external magnetic field observed in $(Fe_{0.9}Mn_{1.1})P_{0.8}Ge_{0.2}$ we utilized the fixed spin moment approach. Total energy analysis confirmed the occurrence of isostructural phase transition.
    Źródło:
    Acta Physica Polonica A; 2012, 121, 5-6; 1162-1164
    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
    Tytuł:
    Ab Initio Study of the $\text{}^{57}Fe$ Electric Field Gradient in $(FeAl)_{1-x}T_x$ (T = 3d Element) Dilute Alloys with B2-Type Structure
    Autorzy:
    Michalecki, T.
    Hanc, A.
    Deniszczyk, J.
    Borgieł, W.
    Powiązania:
    https://bibliotekanauki.pl/articles/1811576.pdf
    Data publikacji:
    2008-12
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.20.Be
    71.20.Lp
    75.50.Bb
    76.80.+y
    Opis:
    We present an ab initio study of the electric field gradient at Fe nuclei in the series of $(FeAl)_{1-x}T_x$ dilute alloys with B2-type crystal structure. The ternary additions T, of concentration x ≈ 0.06, from the group of 3d-type transition metals (Ti, V, Cr, Mn, Co, Ni, Cu) are considered. 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 T-atom site preference and changes of the electronic structure upon alloying. Contrary to earlier reports, we found that for most Fe nuclei the dominant contribution comes from the d-type valence electrons cancelled partially by the 3p and 4p electric field gradients which are both of opposite sign to that of the 3d one. The shielding effect of 3p semicore electrons is found and related to the electric field gradient contributed by the local valence electrons.
    Źródło:
    Acta Physica Polonica A; 2008, 114, 6; 1483-1491
    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 1-7 z 7

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