Local structures of perovskite dielectrics and ferroelectrics via pair distribution function analyses

Hou, Dong; Zhao, Changhao; Paterson, Alisa R.; Li, Shengtao; Jones, Jacob L.

doi:10.1016/j.jeurceramsoc.2017.12.003

Cited by 53 publications

(22 citation statements)

References 141 publications

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“…However, in the case of crystalline materials this may be an important effect to account for. One example may be ferroelectric relaxors, where many studies have used r-dependent refinements, such as the 'box-car' approach, to address deviations between local and average structures (Hou et al, 2018). We propose to correct for this effect by applying a quadratic polynomial offset correction in a Rietveld refinement against the standard reference material (e.g.…”

Section: Discussionmentioning

confidence: 99%

“…Structural disorder has become a key aspect in such materials, but understanding such features can be challenging. Total scattering and pair distribution function (PDF) analysis has served as an excellent tool for understanding the local structures of disordered materials, offering new insights that traditional powder diffraction methods have been unable to achieve (Hou et al, 2018;Keen & Goodwin, 2015;Young & Goodwin, 2011;Proffen & Kim, 2009;Petkov, 2008;Billinge, 2008Billinge, , 2019Egami, 2007). This field has been rapidly evolving with the developments in computing power, brighter radiation sources and detector efficiencies, allowing more complex experiments and modelling to be achieved (Eremenko et al, 2017;Jiang et al, 2018;Jensen et al, 2012Jensen et al, , 2015Usher et al, 2015;Hu et al, 2013;Roelsgaard et al, 2019;Pramanick et al, 2018).…”

Section: Introductionmentioning

confidence: 99%

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A simple correction for the parallax effect in X-ray pair distribution function measurements

et al. 2019

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Total scattering and pair distribution function (PDF) analysis has created new insights that traditional powder diffraction methods have been unable to achieve in understanding the local structures of materials exhibiting disorder or complex nanostructures. Care must be taken in such analyses as subtle and discrete features in the PDF can easily be artefacts generated in the measurement process, which can result in unphysical models and interpretation. The focus of this study is an artefact called the parallax effect, which can occur in area detectors with thick detection layers during the collection of X‐ray PDF data. This effect results in high‐Q peak offsets, which subsequently cause an r‐dependent shift in the PDF peak positions in real space. Such effects should be accounted for if a truly accurate model is to be achieved, and a simple correction that can be conducted via a Rietveld refinement against the reference data is proposed.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A simple correction for the parallax effect in X-ray pair distribution function measurements

et al. 2019

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“…The ratio of cationic species plays a vital role, and the deviations cause distortions in the structural stability. In case of oxides, "X 3 " is replaced by "O 3 ," and a variety of combinations at "A" and "B" sites are possible with diverse structural properties [13][14]. The present work reports the results of studies on the substitution of Ba 2+ cations for Pb, i.e.…”

Section: Introductionmentioning

confidence: 92%

Structural and Dielectric Properties of Ba2+ Substituted Lead-Barium-Titanate Ceramics

et al. 2018

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Owing to a wide range of applications, ferroelectric ceramics have remained the center of attention of researchers over a large period. With this perception, the present article reports the effects of the substitution of Ba2+ in lead titanate (PT) on its structural and electrical properties. X-ray diffractometry was employed for the phase confirmation and to reveal the crystallographic data. It authenticates the single-phase formation with a systematic decrease in the anisotropy. Typical X-ray diffraction data are refined, by using the Rietveld method. The substitution of Ba2+ in PT ceramics has caused a reduction in the ferroelectric Curie temperature and significant changes in dielectric properties.

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“…This can be a good indicator of the behaviour of the structure, indeed in [120] the authors use these trends to identify ordered cluster sizes. It has been developed into the so-called 'box-car' approach (see, for example, [121]) whereby a fixed range of r-values are used to refine the structure with the range beginning at progressively larger values of r. However it is not always entirely satisfactory and I shall discuss this further in a later section when comparing analysis methods (see Section 3.6.2).…”

Section: 'Small Box' Refinements and Pdfguimentioning

confidence: 99%

Total scattering and the pair distribution function in crystallography

Keen

2020

Crystallography Reviews

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The importance of total scattering and its Fourier transform, the pair distribution function, in crystallography was understood soon after it was shown that crystals diffract X-rays. However for the next fifty years or so other techniques based more firmly on the crystal lattice came to the fore and total scattering measurements were largely the domain of those studying liquid and amorphous structure. In the late 1980s it was 'rediscovered' as a way to uncover disorder within crystal structures and since then the combination of improved instrumentation and analysis has led to a resurgence of the total scattering method. This review sets out this journey, highlighting both the early origins and-more importantly-the ways that total scattering and pair distribution functions are routinely used within crystallography today.

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Local structures of perovskite dielectrics and ferroelectrics via pair distribution function analyses

Cited by 53 publications

References 141 publications

A simple correction for the parallax effect in X-ray pair distribution function measurements

A simple correction for the parallax effect in X-ray pair distribution function measurements

Structural and Dielectric Properties of Ba2+ Substituted Lead-Barium-Titanate Ceramics

Total scattering and the pair distribution function in crystallography

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