Interplay of metallicity, ferroelectricity and layer charges in SmNiO₃/BaTiO₃ superlattices

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{
  "revision": 4, 
  "id": "2629", 
  "created": "2025-04-07T15:22:20.793880+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:gy-nd", 
    "status": "published", 
    "title": "Interplay of metallicity, ferroelectricity and layer charges in SmNiO\u2083/BaTiO\u2083 superlattices", 
    "mcid": "2025.54", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Compressed archive with necessary input and output files for publication", 
        "key": "met-sno_bto_data.zip", 
        "size": 758160928, 
        "checksum": "md5:ba813be09299a7803f07b5d973251e5e"
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      {
        "description": "README file with description of the data", 
        "key": "README.txt", 
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    ], 
    "owner": 1736, 
    "_oai": {
      "id": "oai:materialscloud.org:2629"
    }, 
    "keywords": [
      "SNSF", 
      "DFT", 
      "ferroelectricity", 
      "polar discontinuity"
    ], 
    "conceptrecid": "2628", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "citation": "E. Simmen, N. A. Spladin, Physical Review Research (accepted)"
      }, 
      {
        "type": "Website", 
        "url": "https://github.com/materialstheory/metSNO-BTO-superlattices", 
        "citation": "Code repository for data analysis"
      }
    ], 
    "publication_date": "Apr 07, 2025, 18:53:54", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2629", 
    "description": "Using density-functional theory, we demonstrate that the formal layer charges of the metallic samarium nickelate electrode influence the spontaneous ferroelectric polarization of the barium titanate in SmNiO\u2083/BaTiO\u2083 capacitors. We find that, despite the metallic screening of SmNiO\u2083, the spontaneous polarization of BaTiO\u2083 always aligns with the layer polarization of the SmNiO\u2083 formal charges. We also find zero critical thickness for the ferroelectricity in BaTiO\u2083 in this orientation. The opposite polarization direction is highly disfavored for thin BaTiO\u2083 slabs but becomes less unstable with increasing slab thickness. We construct a simple electrostatic model that allows us both to study the behavior for thicker BaTiO\u2083 and SmNiO\u2083 slabs and to extract the influence of various material parameters on the behavior. We mimic a metal-insulator transition in the SmNiO\u2083 by varying the metallic screening length, which we find influences the stability of the ferroelectric polarization. Our results show that layer charges in the metal electrodes strongly influence the properties of ferroelectric capacitors and can even provide new ways to control them.", 
    "version": 1, 
    "contributors": [
      {
        "email": "edith.simmen@mat.ethz.ch", 
        "affiliations": [
          "Materials Theory, ETH Zurich, 8093 Zurich, Switzerland"
        ], 
        "familyname": "Simmen", 
        "givennames": "Edith"
      }, 
      {
        "email": "nicola.spaldin@mat.ethz.ch", 
        "affiliations": [
          "Materials Theory, ETH Zurich, 8093 Zurich, Switzerland"
        ], 
        "familyname": "Spaldin", 
        "givennames": "Nicola A."
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2025-04-07T16:53:54.804969+00:00"
}