Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Elastic properties of bulk and low-dimensional materials using Van der Waals density functional



Kamal Choudhary, Gowoon Cheon, Evan Reed, Francesca M. Tavazza


In this work, we present a high-throughput first-principles study of elastic properties of bulk and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the trends on the elastic response with respect to changes in dimensionality. We identify a relation between exfoliation energy and elastic constants for layered materials that can help to guide the search for vdW bonding in materials. We also predicted a few novel materials with auxetic behavior. The uncertainty in structural and elastic properties due to the inclusion of vdW interactions is discussed. We investigated 11,067 bulk and 257 monolayer materials. Lastly, we found that the trends in elastic constants for bulk and their monolayer counterparts can be very different. All the computational results are made publicly available at easy-to-use websites: and . Our dataset can be used to identify stiff and flexible materials for industrial applications.
Physical Review B


Mechanical properties, Density functional theory, Elastic constants, 2D, 1D, 0D, low- dimensional materials


Choudhary, K. , Cheon, G. , Reed, E. and Tavazza, F. (2018), Elastic properties of bulk and low-dimensional materials using Van der Waals density functional, Physical Review B, [online], (Accessed June 17, 2024)


If you have any questions about this publication or are having problems accessing it, please contact

Created July 12, 2018, Updated January 7, 2020