Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase

Year 2014, Volume: 27 Issue: 4, 1093 - 1097, 11.06.2014

Bahattin Erdinc , M. Aycibin M. Secuk S. Gülebağlan E. Doğan H. Akkuş

Abstract

The calculated results for the structural optimization, electronic band structure, total density of states and optical properties of 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. For the first time, theoretical study of rhombohedral NaCaF₃ crystal has been investigated.

Keywords

Density functional theory, Electronic band structur, Optical properties.

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