High-Throughput Computation of ab initio Raman Spectra for Two-Dimensional Materials Article Swipe
Geng Li
,
Yingxiang Gao
,
Daiyou Xie
,
Leilei Zhu
,
Dongjie Shi
,
Shuming Zeng
,
Wei Zhan
,
Jun Chen
,
Honghui Shang
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1038/s41597-025-04593-w
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1038/s41597-025-04593-w
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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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1038/s41597-025-04593-w
- https://www.nature.com/articles/s41597-025-04593-w.pdf
- OA Status
- gold
- Cited By
- 3
- References
- 39
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4408093709
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