"Fraternal-twin” ferroelectricity: competing polar states in hydrogen-doped samarium nickelate from first principles
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"id": "1126",
"updated": "2024-06-07T12:58:30.721726+00:00",
"metadata": {
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"contributors": [
{
"givennames": "Michele",
"affiliations": [
"Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"email": "michele.kotiuga@epfl.ch",
"familyname": "Kotiuga"
},
{
"givennames": "Karin M.",
"affiliations": [
"Department of Physics and Astronomy, Rutgers, The State University of NewJersey, Piscataway, NJ, USA"
],
"email": "rabe@physics.rutgers.edu",
"familyname": "Rabe"
}
],
"title": "\"Fraternal-twin\u201d ferroelectricity: competing polar states in hydrogen-doped samarium nickelate from first principles",
"_oai": {
"id": "oai:materialscloud.org:1126"
},
"keywords": [
"Ferroelectricty",
"Rare-earth nickelates",
"Charge localization"
],
"publication_date": "Apr 23, 2024, 10:04:25",
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"references": [
{
"comment": "Paper associated with the data",
"doi": "10.1088/1361-648X/ad5091",
"citation": "M. Kotiuga, K. M. Rabe, J. Phys.: Condens. Matter 36, 355603 (2024)",
"url": "https://iopscience.iop.org/article/10.1088/1361-648X/ad5091/meta",
"type": "Journal reference"
},
{
"comment": "Preprint where the data is discussed",
"citation": "M. Kotiuga & K. M. Rabe, arXiv: 2007.01744",
"url": "https://arxiv.org/abs/2007.01744",
"type": "Preprint"
}
],
"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.",
"status": "published",
"license": "Creative Commons Attribution 4.0 International",
"conceptrecid": "1125",
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"mcid": "2024.62",
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"id": "1126",
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"doi": "10.24435/materialscloud:tg-8p"
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"revision": 10,
"created": "2021-12-01T12:06:28.277078+00:00"
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