Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase

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.