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Wyświetlanie 1-15 z 18
Tytuł:
Electronic Structure of DyCo$\text{}_{5}$ and DyCo$\text{}_{3}$B$\text{}_{2}$ Compounds
Autorzy:
Jezierski, A.
Kowalczyk, A.
Powiązania:
https://bibliotekanauki.pl/articles/2028907.pdf
Data publikacji:
2001-10
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
72.15.Eb
Opis:
We study the electronic structure of the hexagonal DyCo$\text{}_{5}$ and DyCo$\text{}_{3}$B$\text{}_{2}$ 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.
Źródło:
Acta Physica Polonica A; 2001, 100, 4; 565-572
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure of the Cubic Perovskites $BiMO_3$ (M = Al, Ga, In, Sc)
Autorzy:
Kaczkowski, J.
Jezierski, A.
Powiązania:
https://bibliotekanauki.pl/articles/1399112.pdf
Data publikacji:
2013-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.-b
71.20.Nr
77.84.Bw
Opis:
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).
Źródło:
Acta Physica Polonica A; 2013, 124, 5; 852-854
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
DFT+U Calculations of Transition Metal Doped AlN
Autorzy:
Kaczkowski, J.
Jezierski, A.
Powiązania:
https://bibliotekanauki.pl/articles/1791351.pdf
Data publikacji:
2009-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
71.20.Nr
71.55.-i
71.55.Eq
71.55.Ak
75.30.Hx
75.50.Pp
Opis:
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.
Źródło:
Acta Physica Polonica A; 2009, 116, 5; 924-926
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Influence of Local Environment on the Electronic Structure and Magnetic Properties of Ni$\text{}_{1-x}$Cu$\text{}_{x}$MnSb Alloys
Autorzy:
Jezierski, A.
Szytuła, A.
Powiązania:
https://bibliotekanauki.pl/articles/2013241.pdf
Data publikacji:
2000-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.Ar
31.15.Ew
71.15.Mb
71.15.-m
71.15.La
71.20.-b
71.20.Be
Opis:
The magnetic ordering in Ni$\text{}_{1-x}$Cu$\text{}_{x}$MnSb alloys changes from ferromagnetic (x=0) to antiferromagnetic (x=1). The X-ray and neutron diffraction showed that the systems crystallise in C1$\text{}_{b}$ type structure. We present an influence of the local chemical ordering on the electronic and magnetic properties of Ni$\text{}_{1-x}$Cu$\text{}_{x}$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$\text{}_{B}$ for x=0 to 4.18 μ$\text{}_{B}$ for x=1.
Źródło:
Acta Physica Polonica A; 2000, 97, 3; 607-610
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Ab Initio Calculations of Magnetic Properties of Wurtzite Al_{0.9375}TM_{0.0625}N (TM = V, Cr, Mn, Fe, Co, Ni)
Autorzy:
Kaczkowski, J.
Jezierski, A.
Powiązania:
https://bibliotekanauki.pl/articles/1810523.pdf
Data publikacji:
2009-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
71.20.Nr
71.55.-i
71.55.Eq
71.55.Ak
Opis:
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.
Źródło:
Acta Physica Polonica A; 2009, 115, 1; 275-277
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Band Gap Stability in Kondo Insulators
Autorzy:
Ślebarski, A.
Jezierski, A.
Zygmunt, A.
Powiązania:
https://bibliotekanauki.pl/articles/2011220.pdf
Data publikacji:
2000-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
71.20.Eh
Opis:
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$\text{}^{3+}$ 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.
Źródło:
Acta Physica Polonica A; 2000, 97, 1; 59-70
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Effect of Hydrogenation on the Electronic Structure of HoNiSn - Ab Initio Calculations
Autorzy:
Jezierski, A.
Szajek, A.
Jurczyk, M.
Powiązania:
https://bibliotekanauki.pl/articles/1537053.pdf
Data publikacji:
2010-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
71.15.Ap
71.15.Mb
71.20.Eh
71.20.Lp
Opis:
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.
Źródło:
Acta Physica Polonica A; 2010, 118, 2; 346-349
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure and Magnetic Properties of $La_{1-x}Ce_{x}Pb_3$ and $La_{1-x}Pr_{x}Pb_3$ Alloys
Autorzy:
Jezierski, A.
Kaczkowski, J.
Cichorek, T.
Powiązania:
https://bibliotekanauki.pl/articles/1207412.pdf
Data publikacji:
2014-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
71.20.Eh
71.20.Gj
75.20.Hr
Opis:
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.
Źródło:
Acta Physica Polonica A; 2014, 125, 1; 111-114
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Band Structure and Calculated Photoemission Spectra of USi$\text{}_{3}$ Compound
Autorzy:
Morkowski, J. A.
Szajek, A.
Jezierski, A.
Powiązania:
https://bibliotekanauki.pl/articles/1964584.pdf
Data publikacji:
1997-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
71.20.Gj
79.60.-i
Opis:
The electronic band structure for USi$\text{}_{3}$ 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.
Źródło:
Acta Physica Polonica A; 1997, 92, 2; 303-306
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Orthorhombic Phase of $La_{0.5}Bi_{0.5}NiO₃$ Studied by First Principles
Autorzy:
Kaczkowski, J.
Pugaczowa-Michalska, M.
Jezierski, A.
Powiązania:
https://bibliotekanauki.pl/articles/1397031.pdf
Data publikacji:
2018-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.-b
71.20.Nr
77.84.Bw
Opis:
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.
Źródło:
Acta Physica Polonica A; 2018, 133, 3; 408-410
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure of CePtIn and LaPtIn Compounds
Autorzy:
Jezierski, A.
Penc, B.
Szytuła, A.
Winiarski, A.
Powiązania:
https://bibliotekanauki.pl/articles/1419892.pdf
Data publikacji:
2012-07
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
71.20.Lp
71.27.+a
79.60.-i
Opis:
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.
Źródło:
Acta Physica Polonica A; 2012, 122, 1; 212-215
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The Electronic and Electrochemical Properties of the $LaNi_5$-Based Alloys
Autorzy:
Szajek, A.
Jezierski, A.
Nowak, M.
Jurczyk, M.
Powiązania:
https://bibliotekanauki.pl/articles/1810498.pdf
Data publikacji:
2009-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
81.20.Ev
Opis:
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.
Źródło:
Acta Physica Polonica A; 2009, 115, 1; 247-250
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic and Magnetic Properties of $Co_{3}V_{2}O_{8}$ Compound
Autorzy:
Jezierski, A.
Szymczak, R.
Szymczak, H.
Kaczkowski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1810487.pdf
Data publikacji:
2009-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
71.15.-m
71.15.Ap
71.15.Mb
71.20.Be
Opis:
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.
Źródło:
Acta Physica Polonica A; 2009, 115, 1; 238-240
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure of Ternary Antimonides YbPdSb
Autorzy:
Hermanowicz, M.
Jezierski, A.
Kaczkowski, J.
Kaczorowski, D.
Powiązania:
https://bibliotekanauki.pl/articles/1810476.pdf
Data publikacji:
2009-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
71.15.Ap
71.15.Mb
71.20.Eh
71.20.Lp
Opis:
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.
Źródło:
Acta Physica Polonica A; 2009, 115, 1; 226-228
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure and Magnetic Properties of Intermetallic Alloys
Autorzy:
Jezierski, A.
Pugacheva, M.
Morkowski, J. A.
Szajek, A.
Powiązania:
https://bibliotekanauki.pl/articles/1953169.pdf
Data publikacji:
1997-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
75.10.Lp
Opis:
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$\text{}_{2}$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$\text{}_{2}$(Nb$\text{}_{(1-x)}$Ti$\text{}_{x}$)Sn and Ni$\text{}_{2}$(Nb$\text{}_{(1-x)}$Ta$\text{}_{x}$)Sn alloys decreased with the increase in Ti or Ta concentration. The total and local magnetic moments in ordered Rh$\text{}_{2}$TMSn (TM = Mn, Fe, Co, Ni, Cu) and Rh$\text{}_{2}$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.
Źródło:
Acta Physica Polonica A; 1997, 91, 1; 151-159
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 18

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