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

DOI

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
DOI https://doi.org/10.24435/materialscloud:bq-vp
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:d3-xk
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2379
Provenance
Creator Li, Geng; Gao, Yingxiang; Xie, Daiyou; Zhu, Leilei; Shi, Dongjie; Zeng, Shuming; Zhan, Wei; Chen, Jun; Shang, Honghui
Publisher Materials Cloud
Contributor Gao, Yingxiang
Publication Year 2024
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 info:eu-repo/semantics/other
Format application/zip; text/plain; text/markdown
Discipline Materials Science and Engineering