- Gazi University Journal of Science
- Vol: 27 Issue: 4
- Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase
Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase
Authors : Bahattin Erdinc, M. Aycibin, M. Secuk, S. Gülebağlan, E. Doğan, H. Akkuş
Pages : 1093-1097
View : 10 | Download : 4
Publication Date : 2014-11-24
Article Type : Research
Abstract :The calculated results for the structural optimization, electronic band structure, total density of states and optical properties of rhombohedral NaCaF 3 compound were discussed using generalized gradient approximation under the density functional theory. According to our calculation, NaCaF 3 crystal has a direct band transition. Moreover, optical properties of NaCaF 3 were investigated using scissor approximation. For the first time, theoretical study of rhombohedral NaCaF 3 crystal has been investigated.Keywords : Density functional theory, Electronic band structur, Optical properties.