Interplay between ferroelectricity and metallicity in hexagonal YMnO₃

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{
  "revision": 7, 
  "id": "2223", 
  "created": "2024-06-19T14:26:12.324971+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:ep-pr", 
    "status": "published", 
    "title": "Interplay between ferroelectricity and metallicity in hexagonal YMnO\u2083", 
    "mcid": "2024.91", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Description of directories contained in the zipped 'materials_cloud 2.zip' file", 
        "key": "README", 
        "size": 878, 
        "checksum": "md5:be20791bf27fe88d61ec0625d148b67b"
      }, 
      {
        "description": "Contains VASP input and output files as well as post-processing scripts", 
        "key": "materials_cloud 2.zip", 
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    "owner": 925, 
    "_oai": {
      "id": "oai:materialscloud.org:2223"
    }, 
    "keywords": [
      "ERC", 
      "ETHZ", 
      "h-RMnO3", 
      "DFT+U"
    ], 
    "conceptrecid": "2222", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "url": "https://arxiv.org/abs/2406.01537", 
        "citation": "Tara N. Tosic, Yuting Chen, Nicola A. Spaldin arXiv:2406.01537 (2024)"
      }
    ], 
    "publication_date": "Jun 21, 2024, 10:25:31", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2223", 
    "description": "We use first-principles density functional theory to investigate how the polar distortion is affected by doping in multiferroic hexagonal yttrium manganite, h-YMnO\u2083. While the introduction of charge carriers tends to suppress the polar distortion in conventional ferroelectrics, the behavior in improper geometric ferroelectrics, of which h-YMnO\u2083 is the prototype, has not been studied to date. Using both background charge doping and atomic substitution, we find an approximately linear dependence of the polar distortion on doping concentration, with hole doping reducing and electron doping enhancing it. We show that this behavior is a direct consequence of the improper geometric nature of the ferroelectricity. In addition to its doping effect, atomic substitution can further suppress or enhance the polar distortion through changes in the local chemistry and geometry.", 
    "version": 1, 
    "contributors": [
      {
        "email": "tara.tosic@mat.ethz.ch", 
        "affiliations": [
          "Materials Theory, ETH Z\u00fcrich, Wolfgang-Pauli-Strasse 27, 8093 Zurich, Switzerland"
        ], 
        "familyname": "Tosic", 
        "givennames": "Tara Niamh"
      }, 
      {
        "affiliations": [
          "Materials Theory, ETH Z\u00fcrich, Wolfgang-Pauli-Strasse 27, 8093 Zurich, Switzerland"
        ], 
        "familyname": "Chen", 
        "givennames": "Yuting"
      }, 
      {
        "email": "nspaldin@ethz.ch", 
        "affiliations": [
          "Materials Theory, ETH Z\u00fcrich, Wolfgang-Pauli-Strasse 27, 8093 Zurich, Switzerland"
        ], 
        "familyname": "Spaldin", 
        "givennames": "Nicola Ann"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2024-06-21T08:25:31.596353+00:00"
}