相关论文: High-Throughput $\textit{Ab Initio}$ Design of Ato…
The development of new materials is a core aspect of advancement in synthesis and application for industry. There is a vast number of possible chemical permutations of the basic elements that can be explored to synthesize materials that…
Harnessing non-equilibrium hot carriers from plasmonic metal nanostructures constitutes a vibrant research field. It promises to enable control of activity and selectivity of photochemical reactions, especially for solar fuel generation.…
Many intercalation compounds possess layered structures or inter-penetrating lattices that enable phase separation into three or more stable phases, or "stages," driven by competing intra-layer and inter-layer forces. While these structures…
We demonstrate a novel mesh of interferometers for programmable optical processors. Employing an efficient programming scheme, the proposed architecture improves energy efficiency by 83% maintaining the same computation accuracy for weight…
Translating the relevance of preclinical models ($\textit{in vitro}$, animal models, or organoids) to their relevance in humans presents an important challenge during drug development. The rising abundance of single-cell genomic data from…
The rapid development of modern energy applications drives an urgent need to enhance the dielectric strength of energy storage dielectrics for higher power density. Interface design is a promising strategy to regulate the crucial charge…
Heterointerfaces have been pivotal in unveiling extraordinary interfacial properties and enabling multifunctional material platforms. Despite extensive research on all-oxide interfaces, heterointerfaces between different material classes,…
In this paper we have investigated, through computer simulations, dislocation nucleation and dislocation dynamics in a heterostructure system with the lattice-mismatch interface, i.e. a system with internal strain. In particular, we have…
In this article, we present an automated approach that would test for and discover the interoperability of CAD systems based on the approximately-invariant shape properties of their models. We further show that exchanging models in standard…
The paper analyzes theoretically the influence of fullerenes on the characteristics of $\mathrm{Al/C}_{60}$ composites. The molecular dynamics method is used to study the dependences of density and stiffness constants on the concentration…
Machine learning models can assist with metamaterials design by approximating computationally expensive simulators or solving inverse design problems. However, past work has usually relied on black box deep neural networks, whose reasoning…
Schema matching is the process of identifying correspondences between the elements of two given schemata, essential for database management systems, data integration, and data warehousing. For datasets across different scenarios, the…
Predicting atomic-scale interfacial structures remains a central challenge in materials science due to their structural complexity and the difficulty of direct comparison between computational and experimental results. In this study, we…
Friction is a major source of energy loss in mechanical devices. This energy loss may be minimized by creating interfaces with extremely reduced friction, i.e. superlubricity. Conventional wisdom holds that incommensurate interface…
The interface between two materials described by spectrally gapped Hamiltonians is expected to host an in-gap interface mode, whenever a certain topological invariant changes across the interface. We provide a precise statement of this…
A key concept underlying the specific functionalities of metasurfaces, i.e. arrays of subwavelength nanoparticles, is the use of constituent components to shape the wavefront of the light, on-demand. Metasurfaces are versatile and novel…
Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from…
Finding new collective electronic states in materials is one of the fundamental goals of condensed matter physics. Atomic-scale superlattices formed from transition metal oxides are a particularly appealing hunting ground for new physics.…
Two-dimensional transition metal dichalcogenides (TMDCs) are promising materials for next-generation optoelectronic devices, yet their implementation is hindered by limited sample stability and challenges in forming reliable electrical…