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Updated: Dec 26, 2025
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
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Elastic properties of bulk and low-dimensional materials using Van der Waals density functional
Kamal Choudhary1, Gowoon Cheon2, Evan Reed2
1Materials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA.
Physical Review. B
|March 14, 2020
Summary
This study explored elastic properties of bulk and monolayer materials, finding significant differences between dimensionalities. A new method guides the search for van der Waals (vdW) bonding and identifies novel auxetic materials.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Understanding material elastic properties is crucial for designing new technologies.
- Dimensionality significantly influences material behavior, but systematic studies are lacking.
- Van der Waals (vdW) interactions play a key role in layered materials.
Purpose of the Study:
- To conduct a high-throughput first-principles study of elastic properties for a large dataset of bulk and monolayer materials.
- To investigate the impact of dimensionality on elastic response and identify trends.
- To discover novel materials with desirable elastic properties, such as auxetic behavior.
Main Methods:
- Utilized first-principles calculations with the vdW-DF-optB88 functional.
- Analyzed elastic properties (e.g., elastic constants) of 11,067 bulk and 257 monolayer materials.
- Developed a relationship between exfoliation energy and elastic constants for layered materials.
Main Results:
- Identified distinct trends in elastic constants between bulk and monolayer materials.
- Established a correlation between exfoliation energy and elastic constants, aiding in vdW bonding material discovery.
- Predicted several novel materials exhibiting auxetic behavior.
- Quantified the uncertainty in elastic properties introduced by vdW interactions.
Conclusions:
- Material elastic properties vary significantly with dimensionality.
- The developed relationship provides a new avenue for identifying materials with vdW bonding.
- The publicly available dataset enables the identification of stiff and flexible materials for industrial applications.
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