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Accurate prediction of electronic band gaps in halide perovskites using density functional theory is crucial for optoelectronic applications. Standard hybrid functionals like HSE and PBE0 are becoming computationally accessible, yet can…
Ptychography is a computational imaging technique that has risen in popularity in the x-ray and electron microscopy communities in the past half decade. One of the reasons for this success is the development of new high performance electron…
For many complex materials systems, low-energy electron microscopy (LEEM) offers detailed insights into morphology and crystallography by naturally combining real-space and reciprocal-space information. Its unique strength, however, is that…
A new instrument for spot profile analysis of electron diffraction - SPA-LEED - has been set up. The instrument works either with a transparent phosphor screen for visual inspection of the pattern or in its main mode with a channeltron for…
Novel halide perovskites with improved stability and optoelectronic properties can be designed via composition engineering at cation and/or anion sites. Data-driven methods, especially high-throughput first principles computations and…
We present a few recent developments in the field of electron backscatter diffraction (EBSD). We highlight how open source algorithms and open data formats can be used to rapidly to develop microstructural insight of materials. We include…
Perovskite insulator SrTiO3 is expected to be applied to the next generation of electronic and photonic devices as high-k capacitors and photocatalysts. However, reproducible growth of highly insulating stoichiometric SrTiO3 films remains…
Lead halide perovskites (MAPbX3) are known to have high refractive index and controllable bandgap, making them attractive for all-dielectric and tunable metasurfaces. Till now, perovskite metasurfaces have only been used in structural…
To assist in the planning of in situ loading, HEDM experiments by generating synthetic diffraction images of virtual samples in loaded and unloaded states. The user designates a target grain in the virtual sample and specifies the set of…
Electron backscatter diffraction (EBSD) has developed over the last few decades into a valuable crystallographic characterisation method for a wide range of sample types. Despite these advances, issues such as the complexity of sample…
Oxide electronics relies on the availability of epitaxial oxide thin films. The extreme flexibility of the chemical composition of ABO3 perovskites and the broad spectrum of properties they cover, inspire the creativity of scientists and…
Despite the tremendous success of diffusion generative models in text-to-image generation, replicating this success in the domain of image compression has proven difficult. In this paper, we demonstrate that diffusion can significantly…
The first examples of single crystal epitaxial thin films of a high entropy perovskite oxide are synthesized. Pulsed laser deposition is used to grow the configurationally disordered ABO3 perovskite, Ba(Zr0.2Sn0.2Ti0.2Hf0.2Nb0.2)O3,…
Materials identification and structural understanding from powder X-ray diffraction (PXRD) data is a long-standing challenge in materials science, fundamental to discovering and characterizing novel materials. A prerequisite for full…
Analysis of distortions of the crystal lattice within individual mineral grains is central to the investigation of microscale processes that control and record tectonic events. These distortions are generally combinations of lattice…
X-ray diffraction (XRD) data and analysis for epitaxial iron selenide thin films grown by pulsed laser deposition (PLD) are presented. The films contain ${\beta}$-FeSe and Fe$_7$Se$_8$ phases in a double epitaxy configuration with the…
The in situ synchrotron high-energy X-ray powder diffraction (XRD) technique is highly utilized by researchers to analyze the crystallographic structures of materials in functional devices (e.g., battery materials) or in complex sample…
Microstructure characterisation has been greatly enhanced through the use of electron backscatter diffraction (EBSD), where rich maps are generated through analysis of the crystal phase and orientation in the scanning electron microscope…
To leverage advancements in machine learning for metallic materials design and property prediction, it is crucial to develop a data-reduced representation of metal microstructures that surpasses the limitations of current physics-based…
Advancements in fast electron detectors have enabled the statistically significant sampling of crystal structures on the nanometre scale by means of Scanning Electron Nanobeam Diffraction (SEND). Characterisation of structural similarity…