<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Li, Geng</dc:creator> <dc:creator>Gao, Yingxiang</dc:creator> <dc:creator>Xie, Daiyou</dc:creator> <dc:creator>Zhu, Leilei</dc:creator> <dc:creator>Shi, Dongjie</dc:creator> <dc:creator>Zeng, Shuming</dc:creator> <dc:creator>Zhan, Wei</dc:creator> <dc:creator>Chen, Jun</dc:creator> <dc:creator>Shang, Honghui</dc:creator> <dc:date>2023-11-16</dc:date> <dc: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.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2023.177</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:9g-1r</dc:identifier> <dc:identifier>mcid:2023.177</dc:identifier> <dc:identifier>oai:materialscloud.org:1981</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>Two-dimensional material</dc:subject> <dc:subject>Raman spectra</dc:subject> <dc:subject>FHI-aims</dc:subject> <dc:title>High-throughput computation of ab initio Raman spectra for two-dimensional materials</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>