Superconductivity in antiperovskites


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{
  "metadata": {
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    "publication_date": "Apr 06, 2022, 09:10:45", 
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    "version": 1, 
    "license": "Creative Commons Attribution 4.0 International", 
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    "mcid": "2022.49", 
    "keywords": [
      "electron-phonon coupling", 
      "superconductivity", 
      "anti-perovskites"
    ], 
    "contributors": [
      {
        "givennames": "Noah", 
        "familyname": "Hoffmann", 
        "affiliations": [
          "Institut f\u00fcr Physik, Martin-Luther-Universit\u00e4t Halle-Wittenberg, 06120 Halle (Saale), Germany."
        ]
      }, 
      {
        "givennames": "Tiago", 
        "familyname": "F. T. Cerqueira", 
        "affiliations": [
          "CFisUC, Department of Physics, University of Coimbra, Rua Larga, 3004-516 Coimbra, Portugal"
        ]
      }, 
      {
        "givennames": "Jonathan", 
        "familyname": "Schmidt", 
        "affiliations": [
          "Institut f\u00fcr Physik, Martin-Luther-Universit\u00e4t Halle-Wittenberg, 06120 Halle (Saale), Germany."
        ]
      }, 
      {
        "givennames": "Miguel A.", 
        "email": "miguel.marques@physik.uni-halle.de", 
        "familyname": "L. Marques", 
        "affiliations": [
          "Institut f\u00fcr Physik, Martin-Luther-Universit\u00e4t Halle-Wittenberg, 06120 Halle (Saale), Germany."
        ]
      }
    ], 
    "status": "published", 
    "doi": "10.24435/materialscloud:6g-az", 
    "title": "Superconductivity in antiperovskites", 
    "id": "1311", 
    "description": "We present a comprehensive theoretical study of conventional superconductivity in cubic antiperovskites materials with composition XYZ\u2083 where X and Z are metals and Y is  H, B, C, N, O, and P. Our starting point are electron-phonon calculations for 384 materials performed with density-functional perturbation theory. While 40% of the materials were dynamically unstable as they exhibited imaginary frequencies, we discovered 16 compounds with Tc higher than 5 K including antiperovskites with Y=H, N, C and O. We used these results to train interpretable machine learning models to understand and further explore this family of compounds. This lead us to predict a further 44 materials with superconducting transition temperatures above 5 K, reaching a maximum of 17.8 K for PtHBe\u2083. Furthermore, the models give us an understanding of the mechanism of superconductivity in anti-perovskites and highlight the importance of the density of states at the Fermi level and of the mass of the Y-atom for the strength of the phonon coupling. Finally, we study in detail a few systems, uncovering some issues with previously published theoretical data. The combination of traditional approaches with interpretable machine learning turns out to be a very efficient methodology to study and systematize whole classes of materials, and is easily extendable to other families of compounds or physical properties.", 
    "owner": 364, 
    "_oai": {
      "id": "oai:materialscloud.org:1311"
    }, 
    "conceptrecid": "1310", 
    "references": [
      {
        "comment": "Paper where the data is discussed", 
        "citation": "N. Hoffmann, T. F. T. Cerqueira, J. Schmidt, and M. A. L. Marques, \"Superconductivity in antiperovskites\", submitted to npj Comput. Mater. (2022)", 
        "type": "Journal reference"
      }
    ]
  }, 
  "updated": "2022-04-06T07:10:45.698774+00:00", 
  "revision": 6, 
  "id": "1311", 
  "created": "2022-04-05T14:21:41.401143+00:00"
}