Published November 16, 2023
| Version v1
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High-throughput computation of ab initio Raman spectra for two-dimensional materials
Creators
- 1. China Rare Earth Group Research Institute, Ganzhou, Jiangxi, 341000, China
- 2. National Supercomputer Center in Tianjin, Tianjin 300457, China
- 3. Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), College of Chemistry, Haihe Laboratory of Sustainable Chemical Transformations, Nankai University, Tianjin, 300071, China
- 4. Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei, Anhui, 230026, China
- 5. College of Physics Science and Technology, Yangzhou University, Jiangsu, 225009, China
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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.
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References
Journal reference G. Li, Y. Gao and D. Xie et al., Scientific Data, (2024, to be published).