Related papers: Defect complexes in CrSBr revealed through electro…
Heterostructures of van der Waals bonded layered materials offer unique means to tailor dielectric screening with atomic-layer precision, opening a fertile field of fundamental research. The optical analyses used so far have relied on…
Vanadium diselenide (VSe2) has intriguing physical properties such as unexpected ferromagnetism at the two-dimensional limit. However, the experimental results for room temperature ferromagnetism are still controversial and depend on the…
Structural defects within amorphous packings of symmetric particles can be characterized using a machine learning approach that incorporates structure functions of radial distances and angular arrangement. This yields a scalar field,…
We present a systematic methodology for the accurate calculation of defect structures in supercells which we illustrate with a study of the neutral vacancy in silicon. This is a prototypical defect which has been studied extensively using…
Van der Waals heterostructures promise on-demand designer quantum phases through control of monolayer composition, stacking, twist angle, and external fields. Yet, experimental efforts have been narrowly focused, leaving much of this vast…
Defect engineering has been profoundly employed to confer desirable functionality to materials that pristine lattices inherently lack. Although single atomic-resolution scanning transmission electron microscopy (STEM) images are widely…
A significant hurdle in developing high-performance semiconductor quantum technologies utilizing deep defects is related to charge dynamics. Unfortunately, progress in modeling their charge dynamics has been hindered over recent decades due…
Effective crack detection is pivotal for the structural health monitoring and inspection of buildings. This task presents a formidable challenge to computer vision techniques due to the inherently subtle nature of cracks, which often…
Motivation: Cellular Electron CryoTomography (CECT) enables 3D visualization of cellular organization at near-native state and in sub-molecular resolution, making it a powerful tool for analyzing structures of macromolecular complexes and…
We introduce a machine learning prediction workflow to study the impact of defects on the Raman response of 2D materials. By combining the use of machine-learned interatomic potentials, the Raman-active $\Gamma$-weighted density of states…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Anomaly detection in X-ray images has been an active and lasting research area in the last decades, especially in the domain of medical X-ray images. For this work, we created a real-world labeled anomaly dataset, consisting of 16-bit X-ray…
Van der Waals layered materials are a focus of materials research as they support strong quantum effects and can easily form heterostructures. Electron spins in van der Waals materials played crucial roles in many recent breakthroughs,…
Progress in functional materials discovery has been accelerated by advances in high throughput materials synthesis and by the development of high-throughput computation. However, a complementary robust and high throughput structural…
Machine learning over-fitting caused by data scarcity greatly limits the application of machine learning for molecules. Due to manufacturing processes difference, big data is not always rendered available through computational chemistry…
We have studied intrinsic defect complexes in In$_2$O$_3$ using ab initio random structure searching (AIRSS). Our first-principles density-functional-theory calculations predict the thermodynamic stability of several novel defect…
The rise of deep learning has introduced a transformative era in the field of image processing, particularly in the context of computed tomography. Deep learning has made a significant contribution to the field of industrial Computed…
A van der Waals (vdW) charge qubit, electrostatically confined within two-dimensional (2D) vdW materials, is proposed as building block of future quantum computers. Its characteristics are systematically evaluated with respect to its…
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…
In the journey of computer vision system development, the acquisition and utilization of annotated images play a central role, providing information about object identity, spatial extent, and viewpoint in depicted scenes. However, thermal…