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

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<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>2024-10-04</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://materialscloud-archive-failover.cineca.it/record/2024.148</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:bq-vp</dc:identifier>
  <dc:identifier>mcid:2024.148</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2379</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>