相关论文: Deciphering chemical order/disorder and material p…
Defects and reconstructions in 2D moir\'e materials cause out-of-plane deformations which strongly modify their electronic properties but are difficult to experimentally access. Here, we solve the 3D atomic coordinates of twisted bilayer…
The precise knowledge of the atomic order in monocrystalline alloys is fundamental to understand and predict their physical properties. With this perspective, we utilized laser-assisted atom probe tomography to investigate the…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
Nature hosts a wealth of materials showcasing intricate structures intertwining order, disorder, and hierarchy, delivering resilient multifunctionality surpassing perfect crystals or simplistic disordered materials. The engineering of such…
Analysis of nanoscale short-range chemical and/or structural order via (scanning) transmission electron microscopy (S/TEM) imaging is fundamentally limited by projection of the three dimensional sample, which averages informational along…
The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy…
We have developed a deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data representation of a molecule. We define multiple channels that…
We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…
: Understanding the correlations between magnetic nanoparticles is important for nanotechnologies, such as high-density magnetic recording and biomedical applications, where functionalized magnetic particles are used as contrast agents and…
Controlling quantum light-matter interactions at scales smaller than the diffraction limit at the single quantum emitter level is a critical challenge to the goal of advancing quantum technologies. We introduce a novel material platform…
We present and characterize a new member of the $R$Cd$_3$P$_3$ ($R$= rare earth) family of materials, NdCd$_3$P$_3$, which possesses Nd$^{3+}$ cations arranged on well-separated triangular lattice layers. Magnetic susceptibility and heat…
Doping impurity atoms is a strategy commonly used to tune the functionality of materials including catalysts, semiconductors, and quantum emitters. The location of dopants and their interaction with surrounding atoms could significantly…
Nanocrystalline metals, i.e. metals with grain sizes from 5 to 50 nm, display technologically interesting properties, such as dramatically increased hardness, increasing with decreasing grain size. Due to the small grain size, direct…
Deep learning has demonstrated superb efficacy in processing imaging data, yet its suitability in solving challenging inverse problems in scientific imaging has not been fully explored. Of immense interest is the determination of local…
Alchemical perturbation density functional theory has been shown to be an efficient and computationally inexpensive way to explore chemical compound space. We investigate approximations made, in terms of atomic basis sets and perturbation…
Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechanical stability of cells or the transport of chemical and…
As "2D" materials (i.e. materials just a few atoms thick) continue to gain prominence, understanding their symmetries is critical for unlocking their full potential. In this work, we present comprehensive tables that tabulate the rod group…
Ultracold atom magnetic field microscopy enables the probing of current flow patterns in planar structures with unprecedented sensitivity. In polycrystalline metal (gold) films we observe long-range correlations forming organized patterns…
We report 3D coherent diffractive imaging of Au/Pd core-shell nanoparticles with 6 nm resolution on 5-6 femtosecond timescales. We measured single-shot diffraction patterns of core-shell nanoparticles using very intense and short x-ray free…
Interstitial atoms are ubiquitous in solids and they are widely incorporated into materials to tune their lattice structure, electronic transportation, and mechanical properties. Because the distribution of interstitial atoms in matrix…