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

Cite this

@article{94179e5b5b0a4df3a086870bf75861b5,
title = "Reply to comment on 'The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals'",
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.",
keywords = "2D materials, High-throughput, Database, Density functional theory",
author = "Sten Haastrup and Mikkel Strange and Mohnish Pandey and Thorsten Deilmann and Schmidt, {Per Simmendefeldt} and Hinsche, {Nicki Frank} and Gjerding, {Morten Niklas} and Daniele Torelli and Larsen, {Peter Mahler} and Riis-Jensen, {Anders Christian} and Jakob Gath and Jacobsen, {Karsten Wedel} and Mortensen, {Jens J{\o}rgen} and Thomas Olsen and Thygesen, {Kristian Sommer}",
year = "2019",
doi = "10.1088/2053-1583/ab2f00",
language = "English",
volume = "6",
journal = "2D materials",
issn = "2053-1583",
publisher = "IOP Publishing",
number = "4",

}

Reply to comment on 'The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals'. / Haastrup, Sten; Strange, Mikkel; Pandey, Mohnish; Deilmann, Thorsten; Schmidt, Per Simmendefeldt; Hinsche, Nicki Frank; Gjerding, Morten Niklas; Torelli, Daniele; Larsen, Peter Mahler; Riis-Jensen, Anders Christian; Gath, Jakob; Jacobsen, Karsten Wedel; Mortensen, Jens Jørgen; Olsen, Thomas; Thygesen, Kristian Sommer.

In: 2D materials, Vol. 6, No. 4, 048002, 2019.

Research output: Contribution to journalJournal articleCommunication

TY - JOUR

T1 - Reply to comment on 'The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals'

AU - Haastrup, Sten

AU - Strange, Mikkel

AU - Pandey, Mohnish

AU - Deilmann, Thorsten

AU - Schmidt, Per Simmendefeldt

AU - Hinsche, Nicki Frank

AU - Gjerding, Morten Niklas

AU - Torelli, Daniele

AU - Larsen, Peter Mahler

AU - Riis-Jensen, Anders Christian

AU - Gath, Jakob

AU - Jacobsen, Karsten Wedel

AU - Mortensen, Jens Jørgen

AU - Olsen, Thomas

AU - Thygesen, Kristian Sommer

PY - 2019

Y1 - 2019

N2 - 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.

AB - 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.

KW - 2D materials

KW - High-throughput

KW - Database

KW - Density functional theory

U2 - 10.1088/2053-1583/ab2f00

DO - 10.1088/2053-1583/ab2f00

M3 - Journal article

VL - 6

JO - 2D materials

JF - 2D materials

SN - 2053-1583

IS - 4

M1 - 048002

ER -