- Tytuł:
- Electronic Structure of Some Wurtzite Semiconductors: Hybrid Functionals vs. Ab Initio Many Body Calculations
- Autorzy:
- Kaczkowski, J.
- Powiązania:
- https://bibliotekanauki.pl/articles/1427431.pdf
- Data publikacji:
- 2012-05
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
71.15.Mb
71.20.-b
71.20.Nr - Opis:
- Using the first-principles projector augmented wave method, the structural and electronic properties of wurtzite crystals, AlN, GaN, InN and ZnO have been calculated. Different exchange-correlation approximations: LDA, LDA+U, GGA, GGA+U and hybrid Heyd-Scuseria-Ernzerhof method were used. We also present the values of band gap calculated within different GW approximations ($G_0W_0,$ $GW_0,$ $GW$ and $U+G_0W_0,$ the last one for materials with shallow d states). In case of structural parameters the best agreement with experiment was obtained for hybrid Heyd-Scuseria-Ernzerhof functional and in case of band gap the best agreement was for $GW$ and $U+G_0W_0$ approximation.
- Źródło:
-
Acta Physica Polonica A; 2012, 121, 5-6; 1142-1144
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki