First-principle study of the electronic structures and ferroelectric properties in BaZnF4
作者： D Cao , M-Q Cai , C-H Tang , P Yu , W-Y Hu
DOI: 10.1140/EPJB/E2010-00105-7
关键词:
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 possible origin ferroelectricity BaZnF4 analysis Born effective charges, orbital-resolved density states, distribution charge density. results show that fluorine atoms are very important polarization unity. calculated spontaneous 14.2 μC/cm2 using Berry-phase approach is reasonable agreement with previous experimental data. Barium fluorides promising candidates for use in nonvolatile memories devices.
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