Revised crystal structure and electronic properties of high dielectric Ba(Fe$_{1/2}$Nb$_{1/2}$)O$_{3}$ ceramics

TL;DR

This study clarifies the crystal structure of Ba(Fe$_{1/2}$Nb$_{1/2}$)O$_3$ ceramics, confirming a cubic structure across temperatures and aligning electronic property calculations with experimental data.

Contribution

The paper provides a definitive structural characterization of BFN ceramics using combined diffraction techniques and refines electronic property calculations with appropriate DFT+$U$ parameters.

Findings

BFN ceramics have a cubic structure with space group Pm$ar{3}$m at all temperatures.

Local environment of Fe ions is consistent with cubic symmetry.

Electronic properties align with experimental X-ray absorption spectroscopy data.

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.

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