Author/Authors :
ERDINC, B. Yuzuncu Yil University - Faculty of Science - Physics Department, Turkey , AYCIBIN, M. Yuzuncu Yil University - Faculty of Science - Physics Department, Turkey , SECUK, M. N. Yuzuncu Yil University - Faculty of Science - Physics Department, Turkey , GULEBAGLAN, S. E. Yuzuncu Yil University - Faculty of Science - Physics Department, Turkey , DOGAN, E. K. Yuzuncu Yil University - Faculty of Science - Physics Department, Turkey , AKKUS, H. Yuzuncu Yil University - Faculty of Science - Physics Department, Turkey
Abstract :
The calculated results for structural optimization,electronic band structure,total density of states and optical properties of a rhombohedral NaCaF3compound were discussed using generalized gradient approximation under the density functional theory. According to our calculation,NaCaF3crystal has a direct band transition. Moreover,optical properties of NaCaF3were investigated using scissor approximation. This is the first theoretical study of rhombohedral crystal structure of NaCaF3as far as we know. PACS: 71.15.Mb; 74.25.Jb; 74.25.Gz.
