JARVIS-DFT — Data (DFT-calculated) for pure elements, 2D, solar cell and thermoelectric materials

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Databases

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Abstract

The linked website contains over 4911 density functional theory calculation (152636 sub-calculations) data for pure elements, 2D, solar cell and thermoelectric materials. For 2D materials, bulk and 1 layer material properties are compared right now with three different exchange-correlation functional-LDA, PBE and PBEBO (else only PBEBO is used). The PBEBO (or optB88) generally works well for 2D materials. If data shows 'na', it implies the calculation hasn't completed yet. Please note the data is still unpublished. Please learn about the assumptions used during calculations and use the data at your own risk!

Credits

Kamal Choudhary (kamal.choudhary@nist.gov)

Sponsored by

NIST

References

Please see relevant section on the linked website.

Publications

Please see relevant section on the linked website.

Cite this work

Researchers should cite this work as follows:

  • Please see relevant section on the linked website.
  • (2017), "JARVIS-DFT — Data (DFT-calculated) for pure elements, 2D, solar cell and thermoelectric materials," https://matin.gatech.edu/resources/179.

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Submitter

Aleksandr Blekh

Georgia Institute of Technology

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