Diffraction studies under <i>in situ</i> electric field using a large-area hybrid pixel XPAD detector

Fertey, Pierre; Allé, Paul; Wenger, Emmanuel; Dinkespiler, B.; Cambon, O.; Haines, J.; Hustache, S.; Medjoubi, Kadda; Picca, F.; Dawiec, A.; Breugnon, P.; Delpierre, P.; Mazzoli, Claudio; Lecomte, Claude

doi:10.1107/s0021889813013903

Cited by 27 publications

(26 citation statements)

References 26 publications

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“…To conclude this section, ED based techniques can be used to obtain understanding of optical properties in organic molecules both through estimates of these properties based on X‐ray diffraction data, and through distributed atomic polarizabilities, which project a physical property onto the QTAIM framework to obtain understanding for rational design and crystal engineering of optical materials . One important note regarding the atomic polarizabilities is that they are based purely on theoretical calculations, but they can—in principle—be measured by diffraction in the absence and presence of an applied electric field, which is, however, experimentally very challenging even for structure determination …”

Section: Materials Classesmentioning

confidence: 99%

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Electron Density Studies in Materials Research

Tolborg

Iversen

2019

Chemistry A European J

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Rational material design requires a deep understanding about the relationship between the structure and properties of materials, which are both intimately related to their chemical bonding. Through the experimentally observable electron density, chemical bonding can be understood from experimental and theoretical points of view on an equal footing, and advances in accurate X‐ray diffraction measurements and computational techniques over the past decades have provided access to electron density distributions in increasingly complex functional materials. In this Review, selected electron density studies from the literature on a wide range of materials classes are presented, including studies of thermoelectric materials, high pressure electrides, coordination polymers and non‐linear optical materials. These studies demonstrate how detailed analysis of chemical bonding based on the electron density provides important understanding of materials beyond arguments based on structure and simple chemical concepts. In cases such as understanding the conducting properties of Zintl semiconductors or the effect of mutual electrical polarization in host–guest systems, it is clearly imperative to go beyond structure and examine the chemical bonding in detail. In the Review, the complementarity between theory and experiment is underlined, which allows for mutual validation of new chemical bonding concepts, and indeed experiment and theory may challenge each other based on the different strengths and weaknesses of each method.

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Section: Materials Classesmentioning

confidence: 99%

“…[92] One important note regarding the atomic polarizabilities is that they are based purely on theoretical calculations, but they can-in principlebe measured by diffraction in the absence and presence of an appliede lectric field, whichi s, however,e xperimentally very challenging even for structure determination. [118]…”

Section: Optical Propertiesmentioning

confidence: 99%

Electron Density Studies in Materials Research

Tolborg

Iversen

2019

Chemistry A European J

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“…The XPAD (imXPAD SAS, Espace Mistral, Athé lia IV, 297 avenue du Mistral, 13600 La Ciotat; www.imxpad.com) detector is very well adapted for time-resolved studies. A dedicated internal firmware can be developed for specific experiments (more in Fertey et al, 2013). Here we show that using this kind of detector on a laboratory diffractometer allows the collection of a high quality high-resolution data set suitable for detailed charge-density analysis.…”

Section: Introductionmentioning

confidence: 99%

“…However, these detectors when used for very accurate intensity measurements have limits in terms of signal-to-noise ratio and dynamic range. The advent of the new generation of hybrid pixel area detectors or 'pixel detectors' brings new perspectives to relax this fundamental limitation (Fertey et al, 2013;Brö nnimann et al, 2000). Unlike the two-dimensional CCD, CMOS or image plate detectors, the pixel detectors are based on direct detection and single-photon counting and can be seen as an assembly of hundreds of thousands of point detectors.…”

Section: Introductionmentioning

confidence: 99%

XPAD X-ray hybrid pixel detector for charge density quality diffracted intensities on laboratory equipment

Wenger

Dahaoui

Allé

et al. 2014

Acta Crystallogr B Struct Sci Cryst Eng Mater

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The new generation of X-ray detectors, the hybrid pixel area detectors or `pixel detectors', is based on direct detection and single-photon counting processes. A large linearity range, high dynamic and extremely low noise leading to an unprecedented high signal-to-noise ratio, fast readout time (high frame rates) and an electronic shutter are among their intrinsic characteristics which render them very attractive. First used on synchrotron beamlines, these detectors are also promising in the laboratory, in particular for pump-probe or quasi-static experiments and accurate electron density measurements, as explained in this paper. An original laboratory diffractometer made from a Nonius Mach3 goniometer equipped with an Incoatec Mo microsource and an XPAD pixel area detector has been developed at the CRM2 laboratory. Mo Kα accurate charge density quality data up to 1.21 Å(-1) resolution have been collected on a sodium nitroprusside crystal using this home-made diffractometer. Data quality for charge density analysis based on multipolar modelling are discussed in this paper. Deformation electron densities are compared to those already published (based on data collected with CCD APEXII and CAD4 diffractometers).

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“…The details of this technique are described elsewhere [4], [33][34][35] and briefly summarized in the supplemental materials. It has already been applied to the determination of small (~10 -4 Å) electric field induced bond distortions [36][37][38][39][40][41][42], the determination of …”

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confidence: 99%

Time-Resolved X-Ray Diffraction Reveals the Hidden Mechanism of High Piezoelectric Activity in a Uniaxial Ferroelectric

et al. 2015

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High piezoelectric activity of many ferroelectrics has been the focus of numerous recent studies. The structural origin of this activity remains poorly understood due to a lack of appropriate experimental techniques and mixing of different mechanisms related to ferroelectricity and ferroelasticity. Our work reports on the study of a uniaxial Sr 0.5 Ba 0.5 Nb 2 O 6 ferroelectric where the formation of regions with different spontaneous strains is ruled out for the symmetry reason and where the interrelation between piezoelectricity and ferroelectricity can be inspected in the isolated fashion. We performed X-ray diffraction experiment on a single crystalline sample under alternating electric field and observed unknown hidden-in-the-bulk mechanism, which suggests that the highest piezoelectric activity is realized in the volumes where nucleation of small ferroelectric domains takes place. This new mechanism creates a novel roadmap for designing materials with enhanced piezoelectric properties.Electromechanical coupling is the ability of some solids to convert mechanical energy into electrical and vice versa. Solids exhibiting linear electromechanical coupling are called piezoelectrics: they may become electrically polarized under a mechanical stress or mechanically deformed under an electric field. Piezoelectricity closely co-exists with ferroelectricity -the ability to switch spontaneous polarization states under an electric field. This letter reports on the observation of a new piezoelectric activity mechanism, suggesting that it may appear in a purely uniaxial ferroelectric in the form of correlation between lattice parameter and domains size. We observed this mechanism by time-resolved synchrotron Xray diffraction on SBN50 single crystals under alternating electric field. We have chosen SBN50 as a model uniaxial ferroelectric whose para-and ferroelectric phases are tetragonal The time-resolved X-ray diffraction experiment was performed using a custom-built stroboscopic data-acquisition system, which operates on the principle of a multi-channel analyser and qualifies for the investigation of repetitive processes down to the nanosecond time scale. The details of this technique are described elsewhere [4], [33][34][35] and briefly summarized in the supplemental materials. It has already been applied to the determination of small (~10 -4 Å) electric field induced bond distortions [36][37][38][39][40][41][42], the determination of

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Diffraction studies under in situ electric field using a large-area hybrid pixel XPAD detector

Abstract: International audienc

Cited by 27 publications

References 26 publications

Electron Density Studies in Materials Research

Electron Density Studies in Materials Research

XPAD X-ray hybrid pixel detector for charge density quality diffracted intensities on laboratory equipment

Time-Resolved X-Ray Diffraction Reveals the Hidden Mechanism of High Piezoelectric Activity in a Uniaxial Ferroelectric

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