Publication date: Aug 21, 2022
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its atomic structure and chemical composition. Raman spectra can be simulated using atomistic first-principles methods but these are computationally demanding and thus the existing databases of computational Raman spectra are fairly small. We developed an optimized workflow to efficiently calculate the Raman tensors, from which the Raman spectra can be straightforwardly simulated. The workflow was benchmarked and validated by comparison to experiments and previous computational methods for select technologically relevant material systems. Using the workflow, we performed high-throughput calculations for a large set of materials (5099) belonging to many different material classes, and collected the results to a database.
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File name | Size | Description |
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Computational_Raman_Database.zip
MD5md5:d5d44bbf388a3052f92c9ad819134053
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145.7 MiB | JSON file containing calculated Raman tensors, vibrational information and selected material properties for 5099 materials |
2022.104 (version v1) [This version] | Aug 21, 2022 | DOI10.24435/materialscloud:ze-58 |