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Effect of Noncollinear Magnetic Order on the Hyperfine Interactions in Pt_{3}Fe

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Woźniakowski A., Deniszczyk J., Szymański K.
Acta Physica Polonica A
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2011
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vol. 119
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issue 1
65-67
EN
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 ^{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.
2
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Ab Initio Study of Electronic and Magnetic Structure and Structural Phase Transition of (Fe_{1 - x}Mn_{x})_2P_{1 - y}Ge_{y} Alloys

100%
Deniszczyk J., Woźniakowski A., Kolano R., Kolano-Burian A.
Acta Physica Polonica A
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2012
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vol. 121
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issue 5-6
1162-1164
EN
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.
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Ab Initio Study of Electronic Structure and Magnetic Properties of Gd(Ni_{1-x}Fe_x)_3 Alloys

100%
Deniszczyk J., Woźniakowski A., Borgieł W.
Acta Physica Polonica A
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2012
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vol. 121
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issue 5-6
1156-1158
EN
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.
4
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Magnetic and Electronic Properties of Disordered (Gd_{1 - x}Y_{x})_7Pd_3 Alloys - Theoretical Study

100%
Woźniakowski A., Deniszczyk J., Borgieł W.
Acta Physica Polonica A
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2012
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vol. 121
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issue 5-6
1159-1161
EN
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.
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