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Publication date: Oct 04, 2024
Raman spectra play an important role in characterizing two-dimensional materials, as they provide a direct link between the atomic structure and the spectral features. In this work, we present an automatic computational workflow for Raman spectra using all-electron density functional perturbation theory. Utilizing this workflow, we have successfully completed the Raman spectra calculation for 3504 different two-dimensional materials, with the resultant data saved in a data repository.
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File name | Size | Description |
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data.zip
MD5md5:b1601dd0d09f5836853745b58b4e03d4
|
4.2 MiB | This file contains material structure data and Raman spectroscopy data. For a more detailed introduction, please refer to README.txt. |
README.txt
MD5md5:ff87126c4db35cb6d8827e72f0311b25
|
523 Bytes | Description of the data content in data.zip. |
2024.148 (version v2) [This version] | Oct 04, 2024 | DOI10.24435/materialscloud:bq-vp |
2023.177 (version v1) | Nov 16, 2023 | DOI10.24435/materialscloud:9g-1r |