"Fraternal-twin” ferroelectricity: competing polar states in hydrogen-doped samarium nickelate from first principles

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{
  "revision": 10, 
  "id": "1126", 
  "created": "2021-12-01T12:06:28.277078+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:tg-8p", 
    "status": "published", 
    "title": "\"Fraternal-twin\u201d ferroelectricity:  competing polar states in hydrogen-doped samarium nickelate from first principles", 
    "mcid": "2024.62", 
    "license_addendum": null, 
    "_files": [
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      {
        "description": "Contains directories with a brief README and the data to reproduce figures 1 & 2 as well as Table 1 in the main text", 
        "key": "Fig1_Table1_Fig2.zip", 
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        "description": "Contains directories with a brief README and the data to reproduce figure 3 in the main text", 
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        "description": "Contains directories with a brief README and the data to reproduce figure 4 in the main text", 
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    ], 
    "owner": 370, 
    "_oai": {
      "id": "oai:materialscloud.org:1126"
    }, 
    "keywords": [
      "Ferroelectricty", 
      "Rare-earth nickelates", 
      "Charge localization"
    ], 
    "conceptrecid": "1125", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1088/1361-648X/ad5091", 
        "url": "https://iopscience.iop.org/article/10.1088/1361-648X/ad5091/meta", 
        "comment": "Paper associated with the data", 
        "citation": "M. Kotiuga, K. M. Rabe, J. Phys.: Condens. Matter 36, 355603 (2024)"
      }, 
      {
        "type": "Preprint", 
        "url": "https://arxiv.org/abs/2007.01744", 
        "comment": "Preprint where the data is discussed", 
        "citation": "M. Kotiuga & K. M. Rabe, arXiv: 2007.01744"
      }
    ], 
    "publication_date": "Apr 23, 2024, 10:04:25", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1126", 
    "description": "This work explores hydrogen-doped samarium nickelate from first-principles calculations. At a concentration of 1/4 hydrogen per formula unit we find a number of polar states due to the presence of the interstitial hydrogen. Physically, the polarization of the material arises from the localization of the hydrogen's valence electron on a nearby nickel-oxygen octahedron leading to a local dipole. Due to the inherent tilt pattern present in samarium nickelate, a perovskite with an a-a-c+ tilt pattern, there is an insurmountable energy barrier to switch a given polar state the structure related by inversion symmetry. Instead, we use an in-plane epitaxial constraint to tune the total energy of two structures to be equal. These two structures, unrelated by a cell-symmetry operation, have similar a similar position of the interstitial hydrogen atom, but the valence electron localizes on a different nickel-oxygen octahedron leading to different polarizations. We find that there is a surmountable energy barrier to switch between these two structures.", 
    "version": 1, 
    "contributors": [
      {
        "email": "michele.kotiuga@epfl.ch", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Kotiuga", 
        "givennames": "Michele"
      }, 
      {
        "email": "rabe@physics.rutgers.edu", 
        "affiliations": [
          "Department of Physics and Astronomy, Rutgers, The State University of NewJersey, Piscataway, NJ, USA"
        ], 
        "familyname": "Rabe", 
        "givennames": "Karin M."
      }
    ], 
    "edited_by": 370
  }, 
  "updated": "2024-06-07T12:58:30.721726+00:00"
}