Autor: Jezierski, M. - Katalog OPAC zbiorów

Skocz do pozycji: 1.

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: 2.

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: 3.

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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