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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
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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
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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
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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.
3
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Magnetism in FeRh Alloys

64%
Pugacheva M., Jezierski A.
Acta Physica Polonica A
|
1994
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vol. 85
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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.
4
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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
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vol. 129
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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.
5
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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
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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.
6
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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.
7
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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.
8
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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
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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.
9
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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
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2013
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vol. 124
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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).
10
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Electronic Structure and Magnetic Properties of Intermetallic Alloys

52%
Jezierski A., Pugacheva M., Morkowski J. A., Szajek A.
Acta Physica Polonica A
|
1997
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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.
11
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Electronic Structure of Mg_2Ni_{1-x}Cu_{x}

52%
Jezierski A., Jurczyk M., Szajek A.
Acta Physica Polonica A
|
2009
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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.
12
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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.
13
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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.
14
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Orthorhombic Phase of La_{0.5}Bi_{0.5}NiO₃ Studied by First Principles

52%
Kaczkowski J., Pugaczowa-Michalska M., Jezierski A.
Acta Physica Polonica A
|
2018
|
vol. 133
|
issue 3
408-410
EN
The aim of presented first principles study of La_{0.5}Bi_{0.5}NiO₃ is to investigate electronic structure of orthorhombic phase Pbnm. The calculations show that metallicity and magnetism of the system are strongly related with hybridization between Ni 3d and O 2p. To improve the quality of the electronic structure description of the system, especially the treatment of correlation for the Ni 3d, we employ GGA, LDA, and GGA+U, LDA+U. The LSDA results give good agreement with experiment. Thus, the screening effects originating from the hybridized Ni 3d and O 2p electrons are sufficiently strong that they reduce the electronic correlations in the La_{0.5}Bi_{0.5}NiO₃, making it a weakly correlated metal.
15
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Electronic Structure of CePtIn and LaPtIn Compounds

52%
Jezierski A., Penc B., Szytuła A., Winiarski A.
Acta Physica Polonica A
|
2012
|
vol. 122
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issue 1
212-215
EN
The electronic structure of the ternary RPtIn (R = La, Ce) compounds, which crystallize in the hexagonal ZrNiAl-type structure, was studied by X-ray photoelectron spectroscopy measurements and calculation using the ab initio methods (linear muffin-tin orbital in the atomic sphere approximation, full potential linear muffin-tin orbital, full potential linear orbital). The results showed that the valence band in these compounds is formed by the Pt 5d and In 5s and 5p states. The band calculations with spin-orbit coupling have shown that the Ce 4f peaks consist of two peaks above the Fermi level that correspond to the Ce 4 f_{7/2} and 4 f_{5/2} doublet and wide peaks corresponding to the La 4f states. The analysis of Ce 3d spectra on the basis of the Gunnarsson-Schönhammer model gives hybridization of 4f orbitals with the conduction electron band equal to 170 meV.
16
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Electronic Structure and Magnetic Properties of La_{1-x}Ce_{x}Pb_3 and La_{1-x}Pr_{x}Pb_3 Alloys

52%
Jezierski A., Kaczkowski J., Cichorek T.
|
|
vol. 125
|
issue 1
111-114
EN
The electronic structure and magnetic properties of La_{1-x}Ce_{x}Pb_3 and La_{1-x}Pr_{x}Pb_3 are studied using the spin-polarized relativistic Korringa-Kohn-Rostoker coherent potential approximation method within the local spin density approximation. The calculated density of states at the Fermi level increases with the increase of the concentration. The dependence of spin and orbital magnetic moments of La_{1-x}Ce_{x}Pb_3 and La_{1-x}Pr_{x}Pb_3 (0 < x < 1) on the concentration is also reported. The densities of states at the Fermi energy are dominated by Ce(Pr) 4f_{5/2} and 4f_{7/2} states.
17
Content available remote

Electronic, Magnetic and Transport Properties of YCo_{3}B_{2} Compound

52%
Kowalczyk A., Jezierski A., Smardz L., Baszyński J.
Acta Physica Polonica A
|
2000
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vol. 97
|
issue 5
803-806
EN
We studied the electronic, magnetic and transport properties of the hexagonal YCo_{3}B_{2} compound. The electronic structure was studied by X-ray photoemission spectroscopy and ab initio self-consistent tight binding linear muffin tin orbital method. We found a good agreement between the experimental X-ray photoemission spectroscopy valence band spectra and theoretical calculations. Theoretical calculations showed that the YCo_{3}B_{2} is a paramagnet in agreement with experimental results. Electrical resistivity at low temperatures shows a T^{2} dependence, implying that the scattering by the spin fluctuactions is dominant in this temperature range.
18
Content available remote

Electronic Band Structure and Calculated Photoemission Spectra of USi_{3} Compound

52%
Morkowski J., Szajek A., Jezierski A.
Acta Physica Polonica A
|
1997
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vol. 92
|
issue 2
303-306
EN
The electronic band structure for USi_{3} was recalculated for varying ratios of the Wigner-Seitz radii, for U and Si atoms. The partial densities of states were used to calculate photoemission spectra which were compared with available experimental data.
19
Content available remote

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
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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.
20
Content available remote

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.
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