相关论文: Computational exfoliation of atomically thin 1D ma…

The C2DB is a highly curated open database organizing a wealth of computed properties for more than 4000 atomically thin two-dimensional (2D) materials. Here we report on new materials and properties that were added to the database since…

We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…

The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic…

Two-dimensional (2D) materials have been a central focus of recent research because they host a variety of properties, making them attractive both for fundamental science and for applications. It is thus crucial to be able to identify…

We search for novel two-dimensional materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 that appear layered…

Two-dimensional (2D) materials are among the most promising candidates for beyond-silicon electronic, optoelectronic and quantum computing applications. Recently, their recognized importance sparked a push to discover and characterize novel…

The past decade has seen rapid growth in the number of experimentally realized two-dimensional (2D) materials with diverse chemical and physical properties. However, information on their crystal structure, synthesis routes, and measured or…

Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…

Two-dimensional (2D) materials have been a hot research topic in the last decade, due to novel fundamental physics in the reduced dimension and appealing applications. Systematic discovery of functional 2D materials has been the focus of…

The discovery of novel substrate materials has been dominated by trial and error, opening the opportunity for a systematic search. To identify stable crystal surfaces, we generate bonding networks for materials from the Materials Project…

Conventionally, high-throughput computational materials searches start from an input set of bulk compounds extracted from material databases, and this set is screened for candidate materials for specific applications. In contrast, many…

A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…

Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient…

Combinatorial and guided screening of materials space with density-functional theory and related approaches has provided a wealth of hypothetical inorganic materials, which are increasingly tabulated in open databases. The OPTIMADE API is a…

We use a generative neural network model to create thousands of new, one-dimensional materials. The model is trained using 508 stable one-dimensional materials from the Computational 1D Materials Database (C1DB) database. More than 500 of…

Exfoliation and cleavage create two-dimensional (2D) materials and surfaces with physical and chemical properties distinct from their bulk parents. The rising class of non-van der Waals (non-vdW) 2D materials derived from non-layered…

Materials with thickness ranging from a few nanometers to a single atomic layer present unprecedented opportunities to investigate new phases of matter constrained to the two-dimensional plane.Particle-particle Coulomb interaction is…

We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1…

Recently, Sten Haastrup, Mikkel Strange, Mohnish Pandey, Thorsten Deilmann, Per S Schmidt, Nicki F Hinsche, Morten N Gjerding, Daniele Torelli, Peter M Larsen, Anders C Riis-Jensen, Jakob Gath, Karsten W Jacobsen, Jens Jrgen Mortensen,…

Accelerated design of novel hard coating materials requires state-of-the-art computational tools, which include data-driven techniques, building databases, and training machine learning models against the databases. In this work, we present…