- Tytuł:
- First-Principles Study of Kondo Insulator $SmB_{6}$
- Autorzy:
-
Gmitra, M.
Čenčariková, H.
Farkašovský, P. - Powiązania:
- https://bibliotekanauki.pl/articles/1369765.pdf
- Data publikacji:
- 2014-07
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
71.28.+d
71.20.-b
71.27.+a - Opis:
- We applied the Perdew-Burke-Ernzerhof hybrid functional (PBE0) within the density functional theory (DFT) to study electronic properties of the heavy fermion Kondo semiconductor $SmB_{6}$. The calculation of the Hartee-Fock exchange contribution to the exact-exchange within the atomic sphere approximation for bulk $SmB_{6}$ represents a computationally efficient, parameter-free method that provides good qualitative and quantitative agreement with photoemission experiments. Specifically, we found an energy difference of 7 eV between the occupied and unoccupied correlated Sm f states. Furthermore, the spin-orbit coupling yields a splitting of the occupied Sm f states of about 1 eV in agreement with recent angular resolved photoemission spectroscopy. The electronic spectrum in the vicinity of the X point shows a hybridization between the Sm 5d conduction band and the localized Sm 4f states at the Fermi level. This might lead to a transport gap opening.
- Źródło:
-
Acta Physica Polonica A; 2014, 126, 1; 298-299
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł