@article{article_97837, title={Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase}, journal={Gazi University Journal of Science}, volume={27}, pages={1093–1097}, year={2014}, author={Erdinc, Bahattin and Aycibin, M. and Secuk, M. and Gülebağlan, S. and Doğan, E. and Akkuş, H.}, keywords={Density functional theory, Electronic band structur, Optical properties.}, abstract={<span style="font-size:12pt;font-family:’Times New Roman’, serif;" lang="en-us" xml:lang="en-us">The calculated results for the structural optimization, electronic band structure, total density of states and optical properties of rhombohedral NaCaF <sub>3 </sub> compound were discussed using generalized gradient approximation under the density functional theory. According to our calculation, NaCaF <sub>3 </sub> crystal has a direct band transition. Moreover, optical properties of NaCaF <sub>3 </sub> were investigated using scissor approximation. For the first time, theoretical study of rhombohedral NaCaF <sub>3 </sub> crystal has been investigated. </span>}, number={4}, publisher={Gazi University}