Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase

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Gazi University Journal of Science
Volume: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

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Publication Date : 2014-06-11

Article Type : Research Paper

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

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