Identification of Material Dimensionality Based on Force Constant Analysis.

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 reprod

SUBMITTER: Bagheri M 

PROVIDER: S-EPMC10494234 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature