You are currently on a failover version of the Materials Cloud Archive hosted at CINECA, Italy.
Click here to access the main Materials Cloud Archive.
Note: If the link above redirects you to this page, it means that the Archive is currently offline due to maintenance. We will be back online as soon as possible.
This version is read-only: you can view published records and download files, but you cannot create new records or make changes to existing ones.

This record has versions v1, v2. This is version v1.
×

Recommended by

Indexed by

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

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

No Explore or Discover sections associated with this archive record.

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

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

Keywords

Two-dimensional material Raman spectra FHI-aims

Version history:

2024.148 (version v2) Oct 04, 2024 DOI10.24435/materialscloud:bq-vp
2023.177 (version v1) [This version] Nov 16, 2023 DOI10.24435/materialscloud:9g-1r