University of Oulu

Bagheri, M., Komsa, H-P. High-throughput computation of Raman spectra from first principles. Sci Data 10, 80 (2023).

High-throughput computation of Raman spectra from first principles

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Author: Bagheri, Mohammad1; Komsa, Hannu-Pekka1
Organizations: 1Microelectronics Research Unit, Faculty of Information Technology and Electrical Engineering, University of Oulu, Oulu, FIN-90014, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 1.7 MB)
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Language: English
Published: Springer Nature, 2023
Publish Date: 2023-08-09


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. Interpretation of the spectra requires comparison to known references and to this end, experimental databases of spectra have been collected. Reference Raman spectra could also be simulated using atomistic first-principles methods but these are computationally demanding and thus the existing databases of computational Raman spectra are fairly small. In this work, we developed an optimized workflow to calculate the Raman spectra efficiently and taking full advantage of the phonon properties found in existing material databases. 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. Finally, the contents of database are analyzed and the calculated spectra are shown to agree well with the experimental ones.

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Series: Scientific data
ISSN: 2052-4463
ISSN-E: 2052-4463
ISSN-L: 2052-4463
Volume: 10
Issue: 80
Pages: 1 - 11
DOI: 10.1038/s41597-023-01988-5
Type of Publication: A1 Journal article – refereed
Field of Science: 213 Electronic, automation and communications engineering, electronics
Dataset Reference: The online version contains supplementary material available at
Copyright information: © The Author(s) 2023. Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit