High-throughput computation of Raman spectra from first principles

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{
  "metadata": {
    "edited_by": 98, 
    "owner": 632, 
    "_oai": {
      "id": "oai:materialscloud.org:2283"
    }, 
    "description": "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.", 
    "mcid": "2024.116", 
    "id": "2283", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "references": [
      {
        "citation": "M. Bagheri, H.-P. Komsa, In preparation", 
        "type": "Preprint"
      }, 
      {
        "citation": "Bagheri, M., Komsa, HP. High-throughput computation of Raman spectra from first principles. Sci Data 10, 80 (2023)", 
        "type": "Journal reference", 
        "url": "https://www.nature.com/articles/s41597-023-01988-5", 
        "comment": "Published paper", 
        "doi": "10.1038/s41597-023-01988-5"
      }
    ], 
    "doi": "10.24435/materialscloud:pg-h3", 
    "keywords": [
      "Raman tensors", 
      "density-functional theory", 
      "high-throughput"
    ], 
    "contributors": [
      {
        "affiliations": [
          "Microelectronics Research Unit, Faculty of Information Technology and Electrical Engineering, University of Oulu, Oulu, FIN-90014, Finland"
        ], 
        "familyname": "Bagheri", 
        "email": "mohammad.bagheri@oulu.fi", 
        "givennames": "Mohammad"
      }, 
      {
        "affiliations": [
          "Microelectronics Research Unit, Faculty of Information Technology and Electrical Engineering, University of Oulu, Oulu, FIN-90014, Finland"
        ], 
        "familyname": "Komsa", 
        "email": "hannu-pekka.komsa@oulu.fi", 
        "givennames": "Hannu-Pekka"
      }
    ], 
    "conceptrecid": "1439", 
    "version": 2, 
    "publication_date": "Aug 05, 2024, 12:20:27", 
    "is_last": true, 
    "status": "published", 
    "_files": [
      {
        "size": 152753693, 
        "checksum": "md5:e2aaea03df70fda95dbd970c60456882", 
        "description": "JSON file containing calculated Raman tensors, vibrational information and selected material properties for 5099 materials. Updated JSON file of version v1, see log file for changes.", 
        "key": "Computational_Raman_Database_v1.0.1.zip"
      }
    ], 
    "title": "High-throughput computation of Raman spectra from first principles"
  }, 
  "id": "2283", 
  "updated": "2024-08-05T10:20:27.929163+00:00", 
  "created": "2024-08-05T07:43:22.816210+00:00", 
  "revision": 6
}