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

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.

Identifier
Source https://archive.materialscloud.org/record/2023.177
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1981
Provenance
Creator Li, Geng; Gao, Yingxiang; Xie, Daiyou; Zhu, Leilei; Shi, Dongjie; Zeng, Shuming; Zhan, Wei; Chen, Jun; Shang, Honghui
Publisher Materials Cloud
Publication Year 2023
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering