Browsing by Author "Dogan, E. K."
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Article Theoretical Study of Rhombohedral Nacaf3 Crystal in the Predicted Ferroelectric Phase(Gazi Univ, 2014) Erdinc, B.; Aycibin, M.; Secuk, M. N.; Gulebaglan, S. E.; Dogan, E. K.; Akkus, H.The calculated results for structural optimization, electronic band structure, total density of states and optical properties of a rhombohedral NaCaF3 compound were discussed using generalized gradient approximation under the density functional theory. According to our calculation, NaCaF3 crystal has a direct band transition. Moreover, optical properties of NaCaF3 were investigated using scissor approximation. This is the first theoretical study of rhombohedral crystal structure of NaCaF3 as far as we know.
