47 research outputs found
FOX: A friendly tool to solve nonmolecular structures from powder diffraction
Structural characterization from powder diffraction of compounds not containing isolated molecules but three-dimensional infinite structure (alloys, intermetallics, framework compounds, extended solids) by direct space methods has been largely improved in the last 15 years. The success of the method depends very much on a proper modeling of the structure from building blocks. The modeling from larger building blocks improves the convergence of the global optimization algorithm by a factor of up to 10. However, care must be taken about the correctness of the building block, like its rigidity, deformation, bonding distances, and ligand identity. Dynamical occupancy correction implemented in the direct space program FOX has shown to be useful when merging excess atoms, and even larger building blocks like coordination polyhedra. It also allows joining smaller blocks into larger ones in the case when the connectivity was not a priori evident from the structural model. We will show in several examples of nonmolecular structures the effect of the modeling by correct structural unit
Large and uniform optical emission shifts in quantum dots externally strained along their growth axis
We introduce a method which enables to directly compare the impact of elastic
strain on the optical properties of distinct quantum dots (QDs). Specifically,
the QDs are integrated in a cross-section of a semiconductor core wire which is
surrounded by an amorphous straining shell. Detailed numerical simulations show
that, thanks to the mechanical isotropy of the shell, the strain field in a
core section is homogeneous. Furthermore, we use the core material as an in
situ strain gauge, yielding reliable values for the emitter energy tuning
slope. This calibration technique is applied to self-assembled InAs QDs
submitted to incremental tensile strain along their growth axis. In contrast to
recent studies conducted on similar QDs stressed perpendicularly to their
growth axis, optical spectroscopy reveals 5-10 times larger tuning slopes, with
a moderate dispersion. These results highlight the importance of the stress
direction to optimise QD response to applied strain, with implications both in
static and dynamic regimes. As such, they are in particular relevant for the
development of wavelength-tunable single photon sources or hybrid QD
opto-mechanical systems
Coherent x-ray wavefront reconstruction of a partially illuminated Fresnel zone plate
International audienceA detailed characterization of the coherent x-ray wavefront produced by a partially illuminated Fresnel zone plate is presented. We show, by numerical and experimental approaches, how the beam size and the focal depth are strongly influenced by the illumination conditions, while the phase of the focal spot remains constant. These results confirm that the partial illumination can be used for coherent diffraction experiments. Finally, we demonstrate the possibility of reconstructing the complex-valued illumination function by simple measurement of the far field intensity in the specific case of partial illumination
Boosting spatial resolution by incorporating periodic boundary conditions into single-distance hard-x-ray phase retrieval
A simple coherent-imaging method due to Paganin et al. is widely employed for
phase-amplitude reconstruction of samples using a single paraxial x-ray
propagation-based phase-contrast image. The method assumes that the
sample-to-detector distance is sufficiently small for the associated Fresnel
number to be large compared to unity. The algorithm is particularly effective
when employed in a tomographic setting, using a single propagation-based
phase-contrast image for each projection. Here we develop a simple extension of
the method, which improves the reconstructed contrast of very fine sample
features. This provides first-principles motivation for boosting fine spatial
detail associated with high Fourier frequencies, relative to the original
method, and was inspired by several recent works employing empirically-obtained
Fourier filters to a similar end
Interface-driven phase separation in multifunctional materials: the case of GeMn ferromagnetic semiconductor
We use extensive first principle simulations to show the major role played by
interfaces in the mechanism of phase separation observed in semiconductor
multifunctional materials. We make an analogy with the precipitation sequence
observed in over-saturated AlCu alloys, and replace the Guinier-Preston zones
in this new context. A new class of materials, the phases, is proposed
to understand the formation of the coherent precipitates observed in the GeMn
system. The interplay between formation and interface energies is analyzed for
these phases and for the structures usually considered in the literature. The
existence of the alpha phases is assessed with both theoretical and
experimental arguments
Soft X-ray spectro-ptychography on boron nitride nanotubes, carbon nanotubes and permalloy nanorods
Spectro-ptychography offers improved spatial resolution and additional phase
spectral information relative to that provided by scanning transmission X-ray
microscopes (STXM). However, carrying out ptychography at the lower range of
soft X-ray energies (e.g., below 200 eV to 600 eV) on samples with weakly
scattering signals can be challenging. We present soft X-ray ptychography
results at energies as low as 180 eV and illustrate the capabilities with
results from permalloy nanorods (Fe 2p), carbon nanotubes (C 1s), and boron
nitride bamboo nanostructures (B 1s, N1s). We describe optimization of low
energy X-ray spectro-ptychography and discuss important challenges associated
with measurement approaches, reconstruction algorithms, and their effects on
the reconstructed images. A method for evaluating the increase in radiation
dose when using overlapping sampling is presented.Comment: 32 pages, 7 figure
Développement de la Diffraction Anomale Dispersive, Application à l'étude de Structures Modulées Inorganiques et de Macromolécules Biologiques
X-ray diffraction has been developed since the beginning of the century for the determination of crystallographic structures. Most complex structures (proteins, incommensurate crystals...) require the use of anomalous diffraction, i.e. the measurement of diffracted intensities at several wavelengths around the absorption edge of one element of the crystal. This technique allows the determination of the phase of the structure factor, as well as the positions of the anomalous atoms. In this thesis, we present the Dispersive Anomalous Diffraction (DAD) method, which allows the simultaneous measure of diffracted intensities at a number of wavelengths for many reflections. Two collection modes can be used, either continuous (DDAFS-Dispersive Diffraction Anomalous Fine Structure) or discrete (SMAD-Simultaneous Multiwavelength Anomalous Diffraction. A specific procedure and a program (DAD) have been developed for the quantitative analysis of dispersive diffraction images. This program also allows the analysis of monochromatic diffraction images, with satellite reflections near main diffraction peaks. We present the first two quantitative experiments in dispersive diffraction for biological compounds. Our results show that the use of SMAD for structure determination is possible, although several improvements are still necessary for both data collection and analysis. An important point in this thesis is the study of quasi-1D compound (TaSe4)2I : this crystal exhibits a Peierls transition, for which no condensation of the metallic atoms was shown for the last 15 years. Our study has characterized the domain structure of this material, and anomalous diffraction has shown in a specific way the tetramerisation of tantalum atoms, which exists along the already-known acoustic modulation.La diffraction des rayons X a été développée depuis près d'un siècle pour la détermination de structures cristallographiques. Mais la détermination des structures les plus complexes (protéines, structures incommensurables...) nécessite l'utilisation de la diffraction anomale, i.e. la mesure des intensités de diffraction à plusieurs longueurs d'onde au voisinage du seuil d'absorption d'un élément du cristal. Cette technique permet d'obtenir une information sur la phase du facteur de structure, ainsi que sur les positions des atomes anomaux. Dans cette thèse, nous présentons la Diffraction Anomale Dispersive (DAD), qui permet de mesurer simultanément les intensités diffractées à plusieurs longueurs d'onde, pour de nombreuses réflexions. Nous présentons deux modes de collecte, continu (DDAFS-Dispersive Diffraction Anomalous fine Structure), et discret (SMAD-Simultaneous Multiwavelength Anomalous Diffraction). Nous avons développé une procédure et un programme (DAD) pour l'analyse quantitative des images de diffraction dispersive. Ce programme permet également l'analyse d'images de diffraction monochromatique présentant des réflexions satellites proches des pics principaux. Nous présentons les deux premières expériences quantitatives de diffraction dispersive sur des cristaux biologiques. Nos résultats montrent que la détermination de structure par la méthode SMAD est possible. Des améliorations aux protocoles de collecte et d'analyse sont encore nécessaires pour ces cristaux. Une partie importante de cette thèse a été consacrée à l'étude de (TaSe4)2I : ce cristal quasi-1D présente une transition de Peierls, la condensation des atomes de tantale étant recherchée depuis 15 ans. Notre étude a d'abord caractérisé la structure en domaines de ce matériau, et la diffraction anomale a mis en évidence de manière spécifique la tétramérisation des atomes de tantale, accompagnant la modulation acoustique déjà connue