ArticleThe journal of physical chemistry letters2023
Identification of Material Dimensionality Based on Force Constant Analysis.
Article in The journal of physical chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- High-Throughput Prediction of Exfoliable Non-van der Waals Materials from a Universal Potential.Nature communications · 2026Article
- Search for Low-Periodic Substructures in Crystalline Solids: A Novel Approach.ACS applied materials & interfaces · 2026Article
- Effective Computation of Coupling Force Constants: Metal Carbonyls as a Test Case.Journal of chemical theory and computation · 2025Article
- Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation.Nano letters · 2024Article
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Authors and funding
3 authors.
Funding
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Abstract
Identification of low-dimensional structural units from the bulk atomic structure is a widely used approach for discovering new low-dimensional materials with new properties and applications. Such analysis is usually based solely on bond-length heuristics, whereas an analysis based on bond strengths would be physically more justified. Here, we study dimensionality classification based on the interatomic force constants of a structure with different approaches for selecting the bonded atoms. The implemented approaches are applied to the existing database of first-principles calculated force constants with a large variety of materials, and the results are analyzed by comparing them to those of several bond-length-based classification methods. Depending on the approach, they can either reproduce results from bond-length-based methods or provide complementary information. As an example of the latter, we managed to identify new non-van der Waals two-dimensional material candidates.
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Registered trials
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