Identification of Material Dimensionality Based on Force Constant Analysis.

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Materials Science

Background:

• Identifying low-dimensional materials from bulk structures is crucial for discovering novel properties and applications.
• Current methods predominantly rely on bond-length heuristics, which may lack physical rigor.
• A physically justified approach using bond strengths is needed for more accurate material classification.

Purpose of the Study:

• To investigate dimensionality classification based on interatomic force constants.
• To develop and compare different approaches for selecting bonded atoms within this framework.
• To evaluate the efficacy of force constant-based methods against traditional bond-length heuristics.

Main Methods:

• Utilized a database of first-principles calculated interatomic force constants for diverse materials.
• Implemented and tested various strategies for defining interatomic bonds based on force constants.
• Compared the results of the new methods with established bond-length-based classification techniques.

Main Results:

• Force constant-based dimensionality classification can either replicate results from bond-length methods or offer complementary insights.
• The study successfully identified new candidate materials for non-van der Waals two-dimensional structures.
• The approach provides a more physically robust alternative for material dimensionality analysis.

Conclusions:

• Interatomic force constants offer a more physically meaningful basis for classifying material dimensionality compared to bond lengths.
• This method enhances the discovery pipeline for novel low-dimensional materials, including non-van der Waals 2D materials.
• The developed approaches provide valuable complementary information for materials discovery and characterization.