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<p>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.</p>

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High-Throughput Computation of ab initio Raman Spectra for Two-Dimensional Materials

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年3月4日

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  • Geng Li,
  • Yingxiang Gao,
  • Daiyou Xie,
  • Leilei Zhu,
  • Dongjie Shi,
  • Shuming Zeng,
  • Wei Zhan,
  • Jun Chen,
  • Honghui Shang

摘要

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.