9 research outputs found
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