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High-throughput computation of ab initio Raman spectra for two-dimensional materials

Geng Li1,2,3, Yingxiang Gao2*, Daiyou Xie4, Leilei Zhu4, Dongjie Shi2, Shuming Zeng5, Wei Zhan1, Jun Chen3, Honghui Shang4

1 China Rare Earth Group Research Institute, Ganzhou, Jiangxi, 341000, China

2 National Supercomputer Center in Tianjin, Tianjin 300457, China

3 Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), College of Chemistry, Haihe Laboratory of Sustainable Chemical Transformations, Nankai University, Tianjin, 300071, China

4 Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei, Anhui, 230026, China

5 College of Physics Science and Technology, Yangzhou University, Jiangsu, 225009, China

* Corresponding authors emails: downflyed@gmail.com
DOI10.24435/materialscloud:9g-1r [version v1]

Publication date: Nov 16, 2023

How to cite this record

Geng Li, Yingxiang Gao, Daiyou Xie, Leilei Zhu, Dongjie Shi, Shuming Zeng, Wei Zhan, Jun Chen, Honghui Shang, High-throughput computation of ab initio Raman spectra for two-dimensional materials, Materials Cloud Archive 2023.177 (2023), https://doi.org/10.24435/materialscloud:9g-1r


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
4.2 MiB This file contains material structure data and Raman spectroscopy data. For a more detailed introduction, please refer to README.txt.
468 Bytes Documentation.


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference
G. Li, Y. Gao and D. Xie et al., Scientific Data, (2024, to be published).


Two-dimensional material Raman spectra FHI-aims

Version history:

2023.177 (version v1) [This version] Nov 16, 2023 DOI10.24435/materialscloud:9g-1r