First-principle study of the electronic structures and ferroelectric properties in BaZnF 4

The electronic structures and ferroelectric properties of barium fluoride BaZnF4 were 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 μC/cm2 by using Berry-phase approach is reasonable agreement with previous experimental data. Barium fluorides are promising candidates for use in nonvolatile memories devices