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Wyświetlanie 1-6 z 6
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 $Ni_2MnGa_{1-x}Ge_{x}$ and Disordered $Ni_{2}MnSn$ Heusler Alloys
Autorzy:
Pugaczowa-Michalska, M.
Jezierski, A.
Dubowik, J.
Kaczkowski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1810489.pdf
Data publikacji:
2009-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.Be
71.20.-b
Opis:
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.
Źródło:
Acta Physica Polonica A; 2009, 115, 1; 241-243
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Theoretical Foundation for the Hume-Rothery Electron Concentration Rule for Structurally Complex Alloys
Autorzy:
Mizutani, U.
Sato, H.
Inukai, M.
Zijlstra, E.
Powiązania:
https://bibliotekanauki.pl/articles/1382955.pdf
Data publikacji:
2014-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.Be
71.20.Lp
71.15.Mb
Opis:
An electron concentration parameter, expressed as the number of itinerant electrons per number of atoms N in a structural unit cell of an alloy, e/uc, is a useful parameter that can be used in interpreting the origin of a band structure pseudogap often evident at the Fermi level for structurally complex metallic alloy phases. It can be expressed in terms of the interference condition e/uc=$π/3[|G|_{c}^2]^{3/2}$, where $|G|_{c}^2$ is the square of the critical reciprocal lattice vector associated with the specific set of lattice planes interfering with electrons at the Fermi level. This parameter is similar to the well-known Hume-Rothery electron concentration parameter e/a, which represents the number of electrons per atom and is linked with e/uc through the relation e/uc = N(e/a). We have demonstrated that certain complex metallic alloy structures appear to be stable at or near certain values of e/a. We show that the e/a=1.60 rule holds for the sub-group of gamma-brasses with space group I4̅3m and Pearson symbol cI52, the e/a=4.34 rule for skutterudite compounds with Im3̅ and cI32, the e/a=2.74 rule for $Al_6TM$ (TM = Mn, Tc, Re, Fe, and Ru) compounds with Cmcm and oC28, the e/a=1.62 rule for the sub-group of the Heusler compounds with Fm3̅m and cF16, and the e/a=2.09 rule for the sub-group of Zintl compounds $MX_1$ (M = Li and Na, $X_1$ = Al, Ga, In, and Tl) with Fd3̅m and cF32. The e/a rule holds in sub-groups of isostructural compounds, regardless of the degree of orbital hybridizations and the polarity involved.
Źródło:
Acta Physica Polonica A; 2014, 126, 2; 531-534
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
First Principles Study of Stability and Electronic Structure οf TMH and $TMH_2$ (TM = Y, Zr, Nb)
Autorzy:
Kanagaprabha, S.
Asvinimeenaatci, A.
Sudhapriyanga, G.
JemmyCinthia, A.
Rajeswarapalanichamy, R.
Iyakutti, K.
Powiązania:
https://bibliotekanauki.pl/articles/1400404.pdf
Data publikacji:
2013-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.Be
71.15.Mb
73.20.At
62.20.de
Opis:
First principles calculations are performed by using Vienna ab initio simulation package within the framework of density functional theory to understand the electronic and structural properties of yttrium, zirconium and niobium hydrides. The equilibrium lattice constant, the bulk modulus, the total density of states and charge density distribution are analyzed in comparison with the available experimental and theoretical data. The X-ray diffraction pattern is also simulated to estimate the lattice constants of these hydrides. The formation energies are computed for rock-salt and fluorite structures using density functional theory. The calculated elastic constants obey the necessary stability conditions. A detailed analysis of the changes in density of states and electron density upon hydride formation has allowed us to understand the formation of these hydrides.
Źródło:
Acta Physica Polonica A; 2013, 123, 1; 126-131
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:
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
    Wyświetlanie 1-6 z 6

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