Second-harmonic generation tensors from high-throughput density-functional perturbation theory

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{
  "revision": 19, 
  "id": "1702", 
  "created": "2023-03-20T09:52:41.441431+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:w5-d6", 
    "status": "published", 
    "title": "Second-harmonic generation tensors from high-throughput density-functional perturbation theory", 
    "mcid": "2024.87", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "JSON file containing the static second-harmonic generation and dielectric tensors with the corresponding inputs and materials information for 579 inorganic semiconductors.", 
        "key": "nlodb.json", 
        "size": 1912247, 
        "checksum": "md5:4b4f533d7248daa937ca78482c3eb1ed"
      }, 
      {
        "description": "Interactive visualization of the present database.", 
        "key": "nlodb_map.html", 
        "size": 5430681, 
        "checksum": "md5:e458a5afb27e88aad8a9a074988d6ec2"
      }, 
      {
        "description": "Python script providing a function to modify the SHG or dielectric tensor with respect to a spatial rotation of the crystal.", 
        "key": "rotation.py", 
        "size": 3053, 
        "checksum": "md5:0b8a891d9fecd11e6449797c30c2bf2a"
      }, 
      {
        "description": "Description of the database format and its visualization as well as the provided Python script.", 
        "key": "README.md", 
        "size": 5686, 
        "checksum": "md5:b597a806bd60d4f65746caeda5389c38"
      }
    ], 
    "owner": 983, 
    "_oai": {
      "id": "oai:materialscloud.org:1702"
    }, 
    "keywords": [
      "non-linear optics", 
      "second-harmonic generation", 
      "density-functional perturbation theory", 
      "high-throughput", 
      "first principles"
    ], 
    "conceptrecid": "1701", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1038/s41597-024-03590-9", 
        "url": "https://doi.org/10.1038/s41597-024-03590-9", 
        "comment": "Paper where the database is motivated and described along with the methodology.", 
        "citation": "V. Trinquet, F. Naccarato, G. Brunin, G. Petretto, L. Wirtz, G. Hautier, G.-M. Rignanese, Sci Data 11, 757 (2024)."
      }
    ], 
    "publication_date": "Jun 13, 2024, 14:35:10", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1702", 
    "description": "Optical materials play a key role in enabling modern optoelectronic technologies in a wide variety of domains such as the medical or the energy sector. Among them, nonlinear optical crystals are of primary importance to achieve a broader range of electromagnetic waves in the devices. However, numerous and contradicting requirements significantly limit the discovery of new potential candidates, which, in turn, hinders the technological development. In the present work, the static nonlinear susceptibility and dielectric tensor are computed via density functional perturbation theory for a set of 579 inorganic semiconductors. The aim of this work is to provide a relevant dataset to foster the identification of promising nonlinear optical crystals in order to motivate their subsequent experimental investigation.", 
    "version": 1, 
    "contributors": [
      {
        "email": "victor.trinquet@uclouvain.be", 
        "affiliations": [
          "Institute of Condensed Matter and Nanoscience (IMCN), Universit\u00e9 Catholique de Louvain, B-1348 Louvain-La-Neuve, Belgium."
        ], 
        "familyname": "Trinquet", 
        "givennames": "Victor"
      }, 
      {
        "affiliations": [
          "Institute of Condensed Matter and Nanoscience (IMCN), Universit\u00e9 Catholique de Louvain, B-1348 Louvain-La-Neuve, Belgium.", 
          "Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg, Luxembourg", 
          "Citrine Informatics, Redwood City, CA, USA"
        ], 
        "familyname": "Naccarato", 
        "givennames": "Francesco"
      }, 
      {
        "affiliations": [
          "Institute of Condensed Matter and Nanoscience (IMCN), Universit\u00e9 Catholique de Louvain, B-1348 Louvain-La-Neuve, Belgium.", 
          "Matgenix, Goz\u00e9e, Belgium"
        ], 
        "familyname": "Brunin", 
        "givennames": "Guillaume"
      }, 
      {
        "affiliations": [
          "Institute of Condensed Matter and Nanoscience (IMCN), Universit\u00e9 Catholique de Louvain, B-1348 Louvain-La-Neuve, Belgium.", 
          "Matgenix, Goz\u00e9e, Belgium"
        ], 
        "familyname": "Petretto", 
        "givennames": "Guido"
      }, 
      {
        "affiliations": [
          "Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg, Luxembourg"
        ], 
        "familyname": "Wirtz", 
        "givennames": "Ludger"
      }, 
      {
        "affiliations": [
          "Institute of Condensed Matter and Nanoscience (IMCN), Universit\u00e9 Catholique de Louvain, B-1348 Louvain-La-Neuve, Belgium.", 
          "Thayer School of Engineering, Dartmouth College, Hanover, New Hampshire 03755, USA"
        ], 
        "familyname": "Hautier", 
        "givennames": "Geoffroy"
      }, 
      {
        "email": "gian-marco.rignanese@uclouvain.be", 
        "affiliations": [
          "Institute of Condensed Matter and Nanoscience (IMCN), Universit\u00e9 Catholique de Louvain, B-1348 Louvain-La-Neuve, Belgium.", 
          "School of Materials Science and Engineering, Northwestern Polytechnical University, Xi\u2019an, Shaanxi 710072, China"
        ], 
        "familyname": "Rignanese", 
        "givennames": "Gian-Marco"
      }
    ], 
    "edited_by": 983
  }, 
  "updated": "2024-08-06T09:13:59.343140+00:00"
}