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    Wyświetlanie 1-8 z 8
    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 of Some Wurtzite Semiconductors: Hybrid Functionals vs. Ab Initio Many Body Calculations
    Autorzy:
    Kaczkowski, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/1427431.pdf
    Data publikacji:
    2012-05
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.15.Mb
    71.20.-b
    71.20.Nr
    Opis:
    Using the first-principles projector augmented wave method, the structural and electronic properties of wurtzite crystals, AlN, GaN, InN and ZnO have been calculated. Different exchange-correlation approximations: LDA, LDA+U, GGA, GGA+U and hybrid Heyd-Scuseria-Ernzerhof method were used. We also present the values of band gap calculated within different GW approximations ($G_0W_0,$ $GW_0,$ $GW$ and $U+G_0W_0,$ the last one for materials with shallow d states). In case of structural parameters the best agreement with experiment was obtained for hybrid Heyd-Scuseria-Ernzerhof functional and in case of band gap the best agreement was for $GW$ and $U+G_0W_0$ approximation.
    Źródło:
    Acta Physica Polonica A; 2012, 121, 5-6; 1142-1144
    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:
    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 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:
    Bonding Analysis of BiFeO₃ Substituted by Gd³⁺
    Autorzy:
    Pugaczowa-Michalska, M.
    Kaczkowski, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/1385668.pdf
    Data publikacji:
    2015-02
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.15.Mb
    71.20.-b
    71.20.Nr
    77.84.Bw
    Opis:
    We present results of first-principles calculations for Bi₅GdFe₆O₁₈ compound in idealized the rhombohedral R3c structure for a variety of magnetic ordering. Within DFT+U approach it is found that the insulating ground state with the G-type antiferromagnetic arrangement of Fe sublattice gives a minimal total energy for BiFeO₃ substituted by magnetically active Gd³⁺. The Bi₅GdFe₆O₁₈ compound has nonzero total magnetic moment, which arises from antiparallel spin moments on Fe sites and reduced spin moment on Gd. Chemical bonding of the studied compound is analyzed using partial density of states, electron localization function and charge density distribution.
    Źródło:
    Acta Physica Polonica A; 2015, 127, 2; 362-364
    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
      Wyświetlanie 1-8 z 8

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