- Tytuł:
- The Structural and Electronic Properties of BaO under Epitaxial Strains: First-Principles Calculations
- Autorzy:
-
Yang, Xiong
Wang, Ying
Chen, Yifei
Yan, Huiyu - Powiązania:
- https://bibliotekanauki.pl/articles/1191222.pdf
- Data publikacji:
- 2016-01
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
71.20.Dg
71.70.Fk
71.15.Mb - Opis:
- The structural and electronic properties of alkaline-earth oxide BaO under epitaxial strains are investigated using a first principles density functional theory. The electronic structure is particularly sensitive to the compressive or tensile strain, e.g., the splitting of energy band, the increase of the total density of state, and the shift of the partial density of states. Especially, the trends in the variation of the optical band gap are predicted by two different exchange-correlation potential schemes. Our results indicate that the optical band gaps undergo a decrease for both compressive and tensile strains.
- Źródło:
-
Acta Physica Polonica A; 2016, 129, 1; 64-68
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł