Revised crystal structure and electronic properties of high dielectric Ba(Fe${}_{1/2}$Nb${}_{1/2}$)O${}_3$ ceramics

Abstract

Ba(Fe${}_{1/2}$Nb${}_{1/2}$)O${}_3$ (BFN) ceramics are considered to be promising for technological applications owing to their high dielectric constant over a wide range of temperatures. However, there exists considerable discrepancy over the structural details. We address this discrepancy through a combined x-ray diffraction at room temperature and neutron powder diffraction measurements in the range from 5K up to room temperature, supplemented by a comparative analysis of the earlier reported structures. Our study reveals a cubic structure with space group Pm$\bar{3}$m at all measured temperatures. Further, the x-ray near edge structure and the extended x-ray absorption fine structure studies on the local environment of the Fe ions is consistent with the cubic symmetry. An appropriate value of $U$ for DFT+$U$ calculations is obtained by comparison with x-ray absorption spectroscopy, which agrees well with the earlier reported electronic properties.

15 pages, 9 figures

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