- Tytuł:
- DFT and Falicov-Kimball Model Approach to $Cr_{9}$ Molecular Ring
- Autorzy:
-
Brzostowski, B.
Wojciechowski, M.
Lemański, R.
Kamieniarz, G.
Timco, G.
Tuna, F.
Winpenny, R. - Powiązania:
- https://bibliotekanauki.pl/articles/1368686.pdf
- Data publikacji:
- 2014-07
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
75.50.Xx
71.15.Mb
73.22.-f
75.30.Et - Opis:
- Based on density functional theory (DFT) calculations, we present electronic and magnetic properties of nanometallic homo-nuclear chromium-based molecular rings $Cr_{9}F_{9}Cl_{2}(O_{2}C-C(CH_{3})_{3})_{17}$ recently synthesized. The magnetic moments are calculated, the spin density maps are discussed and the exchange interaction parameter is extracted. The complementary studies are carried out using the Falicov-Kimball model which reproduces very well the energy levels determined by different magnetic broken symmetry configurations obtained by DFT.
- Źródło:
-
Acta Physica Polonica A; 2014, 126, 1; 270-271
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł