First-principle study of the electronic structures and ferroelectric properties in BaZnF4
School of Physics and Microelectronics Science, Hunan University, Changsha, 410082 Hunan, P.R. China
2 State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan, 410083, P.R. China
3 State Key Laboratory of Optoelectronic Materials and Technologies, Zhongshan University, Guangzhou, 510275 Guangdong, P.R. China
4 Nanjing Inst. Technol., Dept. Basic Course, Nanjing, 211167, P.R. China
Published online: 30 March 2010
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.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2010