Eur. Phys. J. B 74, 447-450 (2010)
https://doi.org/10.1140/epjb/e2010-00105-7

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

¹ 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

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Received: 16 January 2010
Published online: 30 March 2010

Abstract

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.