Identification of material dimensionality based on force constant analysis
|Author:||Bagheri, Mohammad1; Berger, Ethan1; Komsa, Hannu-Pekka1|
1Microelectronics Research Unit, Faculty of Information Technology and Electrical Engineering, University of Oulu, Oulu FIN-90014, Finland
|Online Access:||PDF Full Text (PDF, 2.3 MB)|
|Persistent link:|| http://urn.fi/urn:nbn:fi-fe20231018140585
American Chemical Society,
|Publish Date:|| 2023-10-18
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.
Journal of physical chemistry letters
|Pages:||7840 - 7847|
|Type of Publication:||
A1 Journal article – refereed
|Field of Science:||
116 Chemical sciences
216 Materials engineering
© 2023 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0.