Autor: Michalska, M. - Katalog OPAC zbiorów

Skocz do pozycji: 1.

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

Skocz do pozycji: 2.

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

Skocz do pozycji: 3.

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

Skocz do pozycji: 4.

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

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