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1
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Electronic Structure of Pt_{1-x}Mn_{x} and Pt_{1-x}Cr_{x} Disordered Alloys

100%
Jezierski A.
Acta Physica Polonica A
|
1992
|
vol. 82
|
issue 6
983-992
EN
Electronic density of states of disordered fcc Pt_{1-x}Mn_{x} and Pt_{1-x}Cr_{x} alloys for 0 < x < 0.35 is calculated by the tight-binding linear muffin-tin orbital (TB LMTO) and the coherent potential approximation (CPA) method. Using the Stoner model it was found that the disordered Pt-Mn and Pt-Cr alloys are paramagnetic.
2
Content available remote

Electronic Structure of the Ni_{3}Al and Ni_{3}Ga Alloys

64%
Wosicki P., Jezierski A.
Acta Physica Polonica A
|
1991
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vol. 79
|
issue 6
805-904
EN
The results of ab-initio calculations of the electronic density of states and band electronic structure of the Ni_{3}Al and Ni_{3}Ga alloys are presented.. The calculations are performed with the use of the linear-muffin-tin-orbital (LMTO) method in the atomic sphere approximation. The Barth-Hedin parametrization of the local density exchange correlation energy is used.
3
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Influence of Local Environment on the Electronic Structure and Magnetic Properties of Ni_{1-x}Cu_{x}MnSb Alloys

64%
Jezierski A., Szytuła A.
Acta Physica Polonica A
|
2000
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vol. 97
|
issue 3
607-610
EN
The magnetic ordering in Ni_{1-x}Cu_{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_{b} type structure. We present an influence of the local chemical ordering on the electronic and magnetic properties of Ni_{1-x}Cu_{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_{B} for x=0 to 4.18 μ_{B} for x=1.
4
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DFT+U Calculations of Transition Metal Doped AlN

64%
Kaczkowski J., Jezierski A.
Acta Physica Polonica A
|
2009
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vol. 116
|
issue 5
924-926
EN
The electronic structure of transition metal (TM = V, Cr, Mn, Fe) doped aluminium nitride was presented. The calculations were made within the DFT and DFT+U approach and the supercell approximation. The effective interaction parameter Hubbard U for mentioned compounds was determined within linear response approach in contrast to the other type of calculations which treated this factor as an adjustable parameter.
5
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Ab Initio Calculations of Magnetic Properties of Wurtzite Al_{0.9375}TM_{0.0625}N (TM = V, Cr, Mn, Fe, Co, Ni)

64%
Kaczkowski J., Jezierski A.
Acta Physica Polonica A
|
2009
|
vol. 115
|
issue 1
275-277
EN
The electronic structure of transition metal (TM) doped aluminium nitride was presented. The calculations were made within density functional theory and supercell approximation. It was found that the ferromagnetic ground states were possible without additional dopants in V-, Cr-, Mn-doped AlN.
6
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Electronic Structure of the Cubic Perovskites BiMO_3 (M = Al, Ga, In, Sc)

64%
Kaczkowski J., Jezierski A.
Acta Physica Polonica A
|
2013
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vol. 124
|
issue 5
852-854
EN
The electronic structure of four cubic perovskites were calculated by using density functional theory. For electronic structure calculations standard generalized gradient approximation and semilocal Tran-Blaha modified Becke-Johnson potential were used. Nonlocal hybrid Heyd-Scuseria-Ernzerhof functional was used to obtain lattice constants and bulk moduli. Standard generalized gradient approximation results are in good agreement with previous calculations but the band gap calculated within TB-mBJ are significally larger for all compounds. For BiAlO_3 this values are: 1.49 eV (GGA) and 2.47 eV (TB-mBJ), BiGaO_3: 1.23 eV (GGA) and 2.12 (TB-mBJ), BiInO_3: 0.06 eV (GGA) and 0.83 eV (TB-mBJ), BiScO_3: 0.70 eV (GGA) and 1.38 eV (TB-mBJ).
7
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Magnetism in FeRh Alloys

64%
Pugacheva M., Jezierski A.
Acta Physica Polonica A
|
1994
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vol. 85
|
issue 1
219-221
EN
We study the electronic and magnetic properties of FeRh ordered alloys. The electronic structure is calculated by the tight-binding linear muffin-tin orbital method. We observe the decreasing magnetic moment with increase of the ratio c/a during the structural phase transformation from CsCl to CuAu type structure.
8
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Electronic Structure and Optical Properties of Ce_{1-x}La_xPtIn (0

64%
Jezierski A., Szytuła A.
Acta Physica Polonica A
|
2016
|
vol. 129
|
issue 1
109-112
EN
The electronic structure of Ce_{1-x}La_{x}PtIn 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.
9
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Content available

Electronic Structure of DyCo_5 and DyCo_3B_2 Compounds

64%
Jezierski A., Kowalczyk A.
Acta Physica Polonica A
|
2001
|
vol. 100
|
issue 4
565-572
EN
We study the electronic structure of the hexagonal DyCo_5 and DyCo_3B_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.
10
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Electronic and Magnetic Properties of Co_{3}V_{2}O_{8} Compound

52%
Jezierski A., Szymczak R., Szymczak H., Kaczkowski J.
Acta Physica Polonica A
|
2009
|
vol. 115
|
issue 1
238-240
EN
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.
11
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Electronic Structure and Magnetic Properties of Ni_2MnGa_{1-x}Ge_{x} and Disordered Ni_{2}MnSn Heusler Alloys

52%
Pugaczowa-Michalska M., Jezierski A., Dubowik J., Kaczkowski J.
Acta Physica Polonica A
|
2009
|
vol. 115
|
issue 1
241-243
EN
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.
12
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The Electronic and Electrochemical Properties of the LaNi_5-Based Alloys

52%
Szajek A., Jezierski A., Nowak M., Jurczyk M.
Acta Physica Polonica A
|
2009
|
vol. 115
|
issue 1
247-250
EN
Mechanical alloying was used to synthesize LaNi_5-type hydrogen storage materials. X-ray diffraction analysis showed that, after 30 h milling, the starting mixture of the elements was decomposed into an amorphous phase. Following the annealing in high purity argon at 700°C for 0.5 h, X-ray diffraction confirmed the formation of the CaCu_5-type structures. The nanocrystalline materials were used as negative electrodes for a Ni-MH_x battery. A partial substitution o Ni by Al or Mn in LaNi_{5-x}M_x alloy leads to an increase in discharge capacity. On the other hand, the alloying elements such as Al, Mn and Co greatly improved the cycle life of LaNi_5 material. For example, in the nanocrystalline LaNi_{3.75}Mn_{0.75}Al_{0.25}Co_{0.25} powder, discharge capacities of up to 258 mA h g^{-1} (at 40 mA g^{-1} discharge current) were measured. The band structure ab initio calculations showed that 3g sites are preferred by Al, Co, and Mn atoms in the unit cell.
13
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Band Gap Stability in Kondo Insulators

52%
Ślebarski A., Jezierski A., Zygmunt A.
Acta Physica Polonica A
|
2000
|
vol. 97
|
issue 1
59-70
EN
We report on magnetic measurements and electronic structure investigations of CeNiSn and CeRhSb. Both belong to the group of Kondo insulators. The magnetic susceptibility shows the nonmagnetic ground state for these compounds and their alloys. The 3d X-ray photoemission spectroscopy spectra show evidence for the mixed valence state of Ce in CeRhSb alloys, as also seen for CeNiSn, whereas the spectra for the La substituted (Ce,La)NiSn compounds show only evidence for a pure Ce^{3+} ground state. We suggest the presence of Kondo-hole states in (Ce,La)RhSb. The location of the pseudogap in CeRhSb varies with the number of free electron, the valence of Ce, and the f-d hybridization. We discuss the similar crystallographic properties and the closed electronic structures of ZrNiSn-type semi-Heusler alloys and CeNiSn-type Kondo insulators.
14
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Effect of Hydrogenation on the Electronic Structure of HoNiSn - Ab Initio Calculations

52%
Jezierski A., Szajek A., Jurczyk M.
Acta Physica Polonica A
|
2010
|
vol. 118
|
issue 2
346-349
EN
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.
15
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Electronic Structure of BiFeO₃ in Different Crystal Phases

52%
Kaczkowski J., Pugaczowa-Michalska M., Jezierski A.
Acta Physica Polonica A
|
2015
|
vol. 127
|
issue 2
266-268
EN
The electronic structure of different phases of BiFeO₃ were calculated by using density functional theory. The DFT+U and semilocal Tran-Blaha modified Becke-Johnson potential were used. DFT+U results are in good agreement with previous calculations. Our results have shown that in case of R3c, Pnma, Pn2₁a BiFeO₃ has G-antiferromagnetic ordering and C-antiferromagnetic in case of Cm space group. In all calculated structures BiFeO₃ is a semiconductor with the band gap: 2.26 eV (2.27 eV) for R3c, 1.91 eV (1.66 eV) for Pnma, 1.99 eV (2.18 eV) for Pn2₁a and 2.09 eV (2.55 eV) for Cm within DFT+U (Tran-Blaha modified Becke-Johnson).
16
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Electronic Structure and Thermodynamic Properties of RNi₅Sn (R = La, Ce, Pr, Nd) Compounds

52%
Jezierski A., Kaczkowski J., Szytuła A.
Acta Physica Polonica A
|
2015
|
vol. 127
|
issue 2
257-259
EN
The electronic structure, pressure and temperature dependence of thermodynamic properties of RNi₅Sn (R = La, Ce, Pr, Nd) compounds are calculated by ab initio full potential local orbital minimum-base(ver. 9 and ver. 14) method. These compounds crystallize in the hexagonal crystal structure (space group P6_{c}/mmc, No. 194). The band calculations were performed in the scalar-relativistic mode for the exchange correlation potentials in the form of the Perdew-Burke-Ernzerhof general gradient approximation. In this work we present the band structures of LaNi₅Sn, CeNi₅Sn, NdNi₅Sn and PrNi₅Sn compounds. The thermodynamic properties (bulk modulus, Debye temperature) are calculated in the Debye-Grüneisen model using the equation of states in the form of Birch-Murnaghan, Poirier-Tarantola and Vinet. Our results have shown that values of thermodynamic properties depend on the method of calculations.
17
Content available remote

Electronic Structure and Magnetic Properties of Intermetallic Alloys

52%
Jezierski A., Pugacheva M., Morkowski J. A., Szajek A.
Acta Physica Polonica A
|
1997
|
vol. 91
|
issue 1
151-159
EN
We present the influence of local ordering on the electronic and magnetic properties of Heusler-type alloys. The band structure and magnetic moments are calculated by ab initio spin-polarized tight binding linear muffin-tin orbital method. The calculated electronic density of states for Pd_{2}TiAl alloy is similar to ultraviolet photoelectron spectroscopy measurements. The self-consistent band calculations showed that the density of states at the Fermi level in Ni_{2}(Nb_{(1-x)}Ti_{x})Sn and Ni_{2}(Nb_{(1-x)}Ta_{x})Sn alloys decreased with the increase in Ti or Ta concentration. The total and local magnetic moments in ordered Rh_{2}TMSn (TM = Mn, Fe, Co, Ni, Cu) and Rh_{2}MnX (X = Al, Ga, In, Ge, Sb, Pb) Heusler-type alloys are calculated. The difference between theoretical and experimental results can be connected to the partial disorder in the samples.
18
Content available remote

Electronic Structure of Ternary Antimonides YbPdSb

52%
Hermanowicz M., Jezierski A., Kaczkowski J., Kaczorowski D.
Acta Physica Polonica A
|
2009
|
vol. 115
|
issue 1
226-228
EN
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.
19
Content available remote

Electronic Structure of Mg_2Ni_{1-x}Cu_{x}

52%
Jezierski A., Jurczyk M., Szajek A.
Acta Physica Polonica A
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2009
|
vol. 115
|
issue 1
223-225
EN
Nanocrystalline Mg_{2}Ni doped alloys are good materials for hydrogen storage. In this work we present the influence of the chemical disorder on the electronic structure of Mg_{2}Ni_{1-x}Cu_{x} alloys for 0 < x < 0.2. The electronic structure was calculated by ab initio full potential scalar relativistic local-orbital method in the coherent potential approximation. We observe the change of the density of states near the Fermi energy.
20
Content available remote

Magnetisation of Co/Ti Multilayers

52%
Smardz K., Smardz L., Jezierski A.
Acta Physica Polonica A
|
2000
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vol. 97
|
issue 3
507-510
EN
We studied experimentally and theoretically the magnetisation of the Co/Ti multilayers. The results showed that the magnetic moments on Co atoms located at the Co-Ti interface are strongly reduced. For d_{Ti}=0.35 nm the estimated effective non-magnetic Co thickness at the Co-Ti interface amounts ≈ 0.08 nm and ≈ 0.1 nm at 4 K and 295 K, respectively. We found a good agreement between experimentally determined and theoretically calculated magnetisations.
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