Reply to comment on 'The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals'

Sten Haastrup, Mikkel Strange, Mohnish Pandey, Thorsten Deilmann, Per Simmendefeldt Schmidt, Nicki Frank Hinsche, Morten Niklas Gjerding, Daniele Torelli, Peter Mahler Larsen, Anders Christian Riis-Jensen, Jakob Gath, Karsten Wedel Jacobsen, Jens Jørgen Mortensen, Thomas Olsen, Kristian Sommer Thygesen*

*Corresponding author for this work

Research output: Contribution to journalJournal articleCommunication

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Abstract

In his comment Mazdziarz 2019 (2D Mater. 6 048001) raises doubts concerning the reliability of our test for dynamical (in particular elastic) stability of monolayer materials, which neglects the shear components of the stiffness tensor and only considers the sign of the planar stiffness coefficients. We agree that our analysis has not been complete, but find that it suffices in practice except for very few cases (less than 1% of the materials). Nevertheless, for completeness we are currently calculating the shear components of the elastic tensor for all the materials in the C2DB.
Original languageEnglish
Article number048002
Journal2D materials
Volume6
Issue number4
Number of pages3
ISSN2053-1583
DOIs
Publication statusPublished - 2019

Keywords

  • 2D materials
  • High-throughput
  • Database
  • Density functional theory

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