First-principle study of the electronic structures and ferroelectric properties in BaZnF4

摘要

The electronic structures and ferroelectric properties of barium fluoride BaZnF4were investigated by employing ab initio calculations based on the density-functional theory within generalized gradient approximation. We discussed the possible origin of ferroelectricity of BaZnF4 by the analysis of Born effective charges, orbital-resolved density of states, and distribution of charge density. The results show that the barium and fluorine atoms are very important polarization unity. The calculated spontaneous polarization of 14.2 UC/cm2 by using Berry-phase approach is reasonable agreement with previous experimental data. Barium fluorides are promising candidates for use in nonvolatile memories devices.