Papers by Francesca Tavazza
npj computational materials, Jun 23, 2023
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Applied Physics Reviews
The joint automated repository for various integrated simulations (JARVIS) infrastructure at the ... more The joint automated repository for various integrated simulations (JARVIS) infrastructure at the National Institute of Standards and Technology is a large-scale collection of curated datasets and tools with more than 80 000 materials and millions of properties. JARVIS uses a combination of electronic structure, artificial intelligence, advanced computation, and experimental methods to accelerate materials design. Here, we report some of the new features that were recently included in the infrastructure, such as (1) doubling the number of materials in the database since its first release, (2) including more accurate electronic structure methods such as quantum Monte Carlo, (3) including graph neural network-based materials design, (4) development of unified force-field, (5) development of a universal tight-binding model, (6) addition of computer-vision tools for advanced microscopy applications, (7) development of a natural language processing tool for text-generation and analysis, (...
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npj computational materials, Apr 5, 2022
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arXiv (Cornell University), Sep 21, 2022
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Bulletin of the American Physical Society, Mar 18, 2010
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Physical review, Apr 16, 2021
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Applied Physics Letters, Aug 3, 2015
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arXiv (Cornell University), Sep 12, 2022
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Digital discovery, 2023
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Nature Communications, Jul 15, 2020
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Scientific Data, Feb 11, 2021
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Chemistry of Materials, Jul 17, 2019
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Nature Communications, Nov 22, 2019
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Scientific Reports, Jul 12, 2017
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Physical Review Materials, Jan 31, 2023
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arXiv (Cornell University), May 22, 2020
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arXiv (Cornell University), Dec 5, 2020
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Elsevier eBooks, 2020
Abstract We introduce a simple criterion to identify two-dimensional (2D) materials based on the ... more Abstract We introduce a simple criterion to identify two-dimensional (2D) materials based on the comparison between experimental lattice constants and lattice constants mainly, obtained from density functional theory (DFT) calculation to systematically discover 2D materials. Specifically, if the relative difference between the two lattice constants for a specific material is greater than or equal to 5%, we predict them to be good candidates for 2D materials. We have predicted at least 1356 such 2D materials. In addition to the lattice constant criteria, we show the usefulness of data-mining approaches to discover 2D materials. To validate our criterion, we calculated the exfoliation energy of the suggested layered materials, and we found that in 88.9% of the cases the currently accepted criterion for exfoliation was satisfied. For all the systems satisfying our criterion, we manually create single layer systems and calculate their energetics, structural, electronic, vibrational, and elastic properties for both the bulk and the single layer cases. Additionally, we examine the cases where combing the predicted 2D materials are possible for heterostructures based on strain due to lattice mismatch. For all the systems where strains are reasonably less, we predict the properties of the heterostructures.
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Journal of Physical Chemistry C, Jan 9, 2023
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Papers by Francesca Tavazza