| Autor: |
Yuan, X., Tan, X., Liu, B. |
| Zdroj: |
Russian Journal of Physical Chemistry B: Focus on Physics; Aug2023, Vol. 17 Issue 4, p886-895, 10p |
| Abstrakt: |
The structural, mechanical, electronic and optical properties of spinel ZnAl2O4 has been studied under high pressure by using the first-principles calculations in the framework of density functional theory. The calculated equilibrium lattice parameters and elastic constants of spinel ZnAl2O4 at zero pressure are in good agreement with the available experimental values. By analyzing its electronic and optical properties, the pressure dependences of the electronic structures and optical constants are investigated. It was shown that the ZnAl2O4 belong to the semiconductor with a direct band gap of about 3.91 eV and the calculated band gaps expend with increasing pressure. Meanwhile, the optical properties including the complex dielectric function, absorption coefficient, reflectivity, refractive index and the extinction coefficient were also calculated and the results indicate that this compound in the low energy range have a blue shift. So the optical properties of ZnAl2O4 could be tuned by changing pressure to some degree, which is beneficial to the optical applications. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
Full text from SpringerLink