- Tytuł:
- A DFT Study on (001) Thin Slabs of $SrTiO_3$ and $BaTiO_3$
- Autorzy:
- Mahmoodi, T.
- Powiązania:
- https://bibliotekanauki.pl/articles/1400503.pdf
- Data publikacji:
- 2015-06
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
31.15.A-
31.15.E-
82.45.Mp - Opis:
- In this paper, we studied the relaxation of (001) surface of $BaTiO_3$ and $SrTiO_3$ slabs with two termination surfaces and with 3, 5, and 7 layers thickness for each cases, using density functional theory and generalized gradient approximation for exchange-correlation functional and pseudo potential method. We calculated the slab energy and the rate of expansion and contraction of the layers and compare them for different thicknesses. Band structure and density of states for these slabs and for $BaTiO_3$ and $SrTiO_3$ bulk were computed to find out the variation of band gap with respect to slab thickness. It is found that in comparison with bulk, in $TiO_2$ slabs of both materials gap size decreases while in SrO and BaO slabs it increases.
- Źródło:
-
Acta Physica Polonica A; 2015, 127, 6; 1616-1620
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł