High-throughput computation of ab initio Raman spectra for two-dimensional materials

JSON Export

{
  "updated": "2024-10-04T16:34:34.938062+00:00", 
  "metadata": {
    "_oai": {
      "id": "oai:materialscloud.org:2379"
    }, 
    "version": 2, 
    "is_last": true, 
    "_files": [
      {
        "size": 4396451, 
        "checksum": "md5:b1601dd0d09f5836853745b58b4e03d4", 
        "key": "data.zip", 
        "description": "This file contains material structure data and Raman spectroscopy data. For a more detailed introduction, please refer to README.txt."
      }, 
      {
        "size": 523, 
        "checksum": "md5:ff87126c4db35cb6d8827e72f0311b25", 
        "key": "README.txt", 
        "description": "Description of the data content in data.zip."
      }
    ], 
    "keywords": [
      "Two-dimensional material", 
      "Raman spectra", 
      "FHI-aims"
    ], 
    "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.", 
    "contributors": [
      {
        "affiliations": [
          "China Rare Earth Group Research Institute, Ganzhou, Jiangxi, 341000, China", 
          "National Supercomputer Center in Tianjin, Tianjin 300457, China", 
          "Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), College of Chemistry, Haihe Laboratory of Sustainable Chemical Transformations, Nankai University, Tianjin, 300071, China"
        ], 
        "givennames": "Geng", 
        "familyname": "Li"
      }, 
      {
        "affiliations": [
          "National Supercomputer Center in Tianjin, Tianjin 300457, China"
        ], 
        "givennames": "Yingxiang", 
        "email": "downflyed@gmail.com", 
        "familyname": "Gao"
      }, 
      {
        "affiliations": [
          "Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei, Anhui, 230026, China"
        ], 
        "givennames": "Daiyou", 
        "familyname": "Xie"
      }, 
      {
        "affiliations": [
          "Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei, Anhui, 230026, China"
        ], 
        "givennames": "Leilei", 
        "familyname": "Zhu"
      }, 
      {
        "affiliations": [
          "National Supercomputer Center in Tianjin, Tianjin 300457, China"
        ], 
        "givennames": "Dongjie", 
        "familyname": "Shi"
      }, 
      {
        "affiliations": [
          "College of Physics Science and Technology, Yangzhou University, Jiangsu, 225009, China"
        ], 
        "givennames": "Shuming", 
        "familyname": "Zeng"
      }, 
      {
        "affiliations": [
          "China Rare Earth Group Research Institute, Ganzhou, Jiangxi, 341000, China"
        ], 
        "givennames": "Wei", 
        "familyname": "Zhan"
      }, 
      {
        "affiliations": [
          "Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), College of Chemistry, Haihe Laboratory of Sustainable Chemical Transformations, Nankai University, Tianjin, 300071, China"
        ], 
        "givennames": "Jun", 
        "familyname": "Chen"
      }, 
      {
        "affiliations": [
          "Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei, Anhui, 230026, China"
        ], 
        "givennames": "Honghui", 
        "familyname": "Shang"
      }
    ], 
    "edited_by": 98, 
    "owner": 1189, 
    "doi": "10.24435/materialscloud:bq-vp", 
    "title": "High-throughput computation of ab initio Raman spectra for two-dimensional materials", 
    "license": "Creative Commons Attribution 4.0 International", 
    "mcid": "2024.148", 
    "id": "2379", 
    "conceptrecid": "1980", 
    "status": "published", 
    "publication_date": "Oct 04, 2024, 18:34:34", 
    "license_addendum": null, 
    "references": [
      {
        "type": "Journal reference", 
        "citation": "G. Li, Y. Gao and D. Xie et al., Scientific Data, (2024, to be published)."
      }
    ]
  }, 
  "id": "2379", 
  "revision": 2, 
  "created": "2024-10-03T17:55:31.249015+00:00"
}