- 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