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Wyświetlanie 1-15 z 22
Tytuł:
Electronic Structure of the Ni$\text{}_{3}$Al and Ni$\text{}_{3}$Ga Alloys
Autorzy:
Wosicki, P.
Jezierski, A.
Powiązania:
https://bibliotekanauki.pl/articles/1887737.pdf
Data publikacji:
1991-06
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.25.Pi
Opis:
The results of ab-initio calculations of the electronic density of states and band electronic structure of the Ni$\text{}_{3}$Al and Ni$\text{}_{3}$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.
Źródło:
Acta Physica Polonica A; 1991, 79, 6; 895-904
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure of $Mg_2Ni_{1-x}Cu_{x}$
Autorzy:
Jezierski, A.
Jurczyk, M.
Szajek, A.
Powiązania:
https://bibliotekanauki.pl/articles/1810475.pdf
Data publikacji:
2009-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.Be
Opis:
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.
Źródło:
Acta Physica Polonica A; 2009, 115, 1; 223-225
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
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:
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 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:
Electronic Structure of BiFeO₃ in Different Crystal Phases
Autorzy:
Kaczkowski, J.
Pugaczowa-Michalska, M.
Jezierski, A.
Powiązania:
https://bibliotekanauki.pl/articles/1385201.pdf
Data publikacji:
2015-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
77.84.-s
75.85.+t
75.47.Lx
Opis:
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).
Źródło:
Acta Physica Polonica A; 2015, 127, 2; 266-268
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic, Magnetic and Transport Properties of YCo$\text{}_{3}$B$\text{}_{2}$ Compound
Autorzy:
Kowalczyk, A.
Jezierski, A.
Smardz, L.
Baszyński, J.
Powiązania:
https://bibliotekanauki.pl/articles/2013655.pdf
Data publikacji:
2000-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
72.15.Eb
75.20.En
Opis:
We studied the electronic, magnetic and transport properties of the hexagonal YCo$\text{}_{3}$B$\text{}_{2}$ 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$\text{}_{3}$B$\text{}_{2}$ is a paramagnet in agreement with experimental results. Electrical resistivity at low temperatures shows a T$\text{}^{2}$ dependence, implying that the scattering by the spin fluctuactions is dominant in this temperature range.
Źródło:
Acta Physica Polonica A; 2000, 97, 5; 803-806
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:
Electronic Structure of Pt$\text{}_{1-x}$Mn$\text{}_{x}$ and Pt$\text{}_{1-x}$Cr$\text{}_{x}$ Disordered Alloys
Autorzy:
Jezierski, A.
Powiązania:
https://bibliotekanauki.pl/articles/1924282.pdf
Data publikacji:
1992-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.25.Pi
75.10.Lp
Opis:
Electronic density of states of disordered fcc Pt$\text{}_{1-x}$Mn$\text{}_{x}$ and Pt$\text{}_{1-x}$Cr$\text{}_{x}$ 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.
Źródło:
Acta Physica Polonica A; 1992, 82, 6; 983-992
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 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:
Electronic and Transport Properties of Ragsn (R=Ce,Pr,Nd,Dy) Compounds
Autorzy:
Fus, D.
Ivanov, V.
Jezierski, A.
Penc, B.
Szytuła, A.
Powiązania:
https://bibliotekanauki.pl/articles/2014428.pdf
Data publikacji:
2000-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
72.15.Eb
79.60.-i
Opis:
The electronic structure of the ternary RAgSn (R=Ce,Pr,Nd,Dy) compounds which crystallize in the hexagonal LiGaGe-type structure was studied by X-ray photoemission spectroscopy. Core-levels and valence bands were investigated. The X-ray photoemission spectroscopy valence bands are compared with the ones calculated using the spin-polarized tight-binding linear muffin-tin orbital method. The obtained results indicate that the valence bands are mainly determined by the Ag 4d band. The spin-orbit splitting values Δ$\text{}_{SO}$ determined from the XPS spectra of 3d$\text{}_{5}\text{}_{/}\text{}_{2}$ and 3d$\text{}_{3}\text{}_{/}\text{}_{2}$ are equal to 18.8eV for R= Ce, 20.2eV for R = Pr and 22.6eV for R = Nd. The analysis of these spectra on the basis of the Gunnarsson-Schönhammer model gives a hybridization of f orbitals with the conduction band. The calculation of the total energy for two models of the crystal structure: an ordered of the LiGaGe-type and a disordered one of the CaIn$\text{}_{2}$-type indicate that in these compounds the LiGaGe-type structure is stable. Additionally, the temperature dependences of the electrical resistivity of CeAgSn and DyAgSn are investigated. At high temperatures the resistivity is not a linear function of temperature which indicates an electron-phonon interaction in the presence of a small s-d scattering, whereas at low temperatures anomalies connected with the magnetic phase transitions are observed.
Źródło:
Acta Physica Polonica A; 2000, 98, 5; 571-586
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure and Thermodynamic Properties of RNi₅Sn (R = La, Ce, Pr, Nd) Compounds
Autorzy:
Jezierski, A.
Kaczkowski, J.
Szytuła, A.
Powiązania:
https://bibliotekanauki.pl/articles/1385161.pdf
Data publikacji:
2015-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.Eh
64.30.Ef
65.40.Ba
Opis:
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.
Źródło:
Acta Physica Polonica A; 2015, 127, 2; 257-259
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
Wyświetlanie 1-15 z 22

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