Geng Li^1,2,3, Yingxiang Gao^2*, 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), doi: 10.24435/materialscloud:9g-1r.

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
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 MD5md5:98425a38eafecf01e98c298164afa105	468 Bytes	Documentation.

License

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

Keywords

Two-dimensional material Raman spectra FHI-aims