Related papers: Can single crystal X-ray diffraction determine a s…
This paper explores optimal methods for obtaining one-dimensional (1D) powder pattern intensities from two-dimensional (2D) planar detectors with good estimates of their standard deviations. We describe methods to estimate uncertainties…
Grazing incidence X-ray diffraction (GIXD) is widely used for the structural characterization of thin films, particularly for analyzing phase composition and the orientation distribution of crystallites. While various tools exist for…
Generating novel crystalline materials has the potential to lead to advancements in fields such as electronics, energy storage, and catalysis. The defining characteristic of crystals is their symmetry, which plays a central role in…
Quantitative measurements of extended defects in crystalline materials are important in understanding material behaviour. X-ray line profile analysis provides a complement to direct counting in the electron microscope, but is an indirect…
We propose an application of the Angular X-ray Cross-Correlation Analysis (AXCCA) to the scattered intensity distribution measured in three-dimensional (3D) reciprocal space from a single crystalline sample. Contrary to the conventional…
It is shown that the diffraction on a polycrystal can be used for investigation and diagnostics of X-ray radiation emitted in a forward direction by relativistic charged particles moving in crystalline or other targets or fields. Methods…
The evolution of X-ray detection technology has significantly enhanced sensitivity and spatial resolution in non-destructive imaging of internal structure. However, the problem of low luminescence and transparency of scintillator materials…
In order to reveal the atomic level structure of liquid carbon tetrabromide, a new synchrotron x-ray diffraction measurement, over a wide momentum transfer (Q-)range, has been performed. These x-ray data have been interpreted together with…
We present results of a coherent x-ray diffractive imaging experiment performed on a single colloidal crystal grain. The full three-dimensional (3D) reciprocal space map measured by an azimuthal rotational scan contained several orders of…
We present detailed calculations of the diffraction pattern of a powder of bundles of C$_{60}$ peapods. The influence of all pertinent structural parameters of the bundles on the diffraction diagram is discussed, which should lead to a…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
Curved single crystals are widely employed in spectrometer designs in the hard X-ray regime. Due to their large solid angle coverage and focusing properties, toroidally bent crystals are extremely useful in applications where the output of…
In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…
The role of inhomegeneity in determining the properties of correlated electron systems is poorly understood because of the dearth of structural probes of disorder at the nanoscale. Advances in both neutron and x-ray scattering…
The information content of crystalline materials becomes astronomical when collective electronic behavior and their fluctuations are taken into account. In the past decade, improvements in source brightness and detector technology at modern…
We present a detailed single crystal x-ray diffraction study of twinned orthorhombic perovskites. The diffraction pattern can be indexed on a $2a_p$x$2a_p$x$2a_p$ lattice, but does not obey cubic symmetry relations. The data can be modelled…
Autonomous materials discovery with desired properties is one of the ultimate goals for materials science, and the current studies have been focusing mostly on high-throughput screening based on density functional theory calculations and…
Generative models for materials, especially inorganic crystals, hold potential to transform the theoretical prediction of novel compounds and structures. Advancement in this field depends on robust benchmarks and minimal, information-rich…
Single crystal growth is a widely explored method of synthesizing materials in the solid state. The last few decades have seen significant improvements in the techniques used to synthesize single crystals, but there has been comparatively…
During the last few years, serial electron crystallography (Serial Electron Diffraction, SerialED) has been gaining attention for the structure determination of crystalline compounds that are sensitive to the irradiation of the electron…