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

Coherent Diffraction Imaging of Single 95nm Nanowires

Photonic or electronic confinement effects in nanostructures become significant when one of their dimension is in the 5-300 nm range. Improving their development requires the ability to study their structure - shape, strain field, interdiffusion maps - using novel techniques. We have used coherent diffraction imaging to record the 3-dimensionnal scattered intensity of single silicon nanowires with a lateral size smaller than 100 nm. We show that this intensity can be used to recover the hexagonal shape of the nanowire with a 28nm resolution. The article also discusses limits of the method in terms of radiation damage.Comment: 5 pages, 5 figure

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

Fast computing of scattering maps of nanostructures using graphical processing units

Scattering maps from strained or disordered nano-structures around a Bragg reflection can either be computed quickly using approximations and a (Fast) Fourier transform, or using individual atomic positions. In this article we show that it is possible to compute up to 4.10^10 $reflections.atoms/s using a single graphic card, and we evaluate how this speed depends on number of atoms and points in reciprocal space. An open-source software library (PyNX) allowing easy scattering computations (including grazing incidence conditions) in the Python language is described, with examples of scattering from non-ideal nanostructures.Comment: 7 pages, 4 figure

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 $\alpha$ 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