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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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11880192 | PMC |
| http://dx.doi.org/10.1038/s41597-025-04593-w | DOI Listing |
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