Ferroelectricity promoted by cation/anion divacancies in SrMnO3

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{
  "id": "867", 
  "updated": "2021-12-07T16:38:30.053360+00:00", 
  "metadata": {
    "version": 1, 
    "contributors": [
      {
        "givennames": "Chiara", 
        "affiliations": [
          "Department of Chemistry and Biochemistry and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland"
        ], 
        "email": "chiara.ricca@dcb.unibe.ch", 
        "familyname": "Ricca"
      }, 
      {
        "givennames": "Danielle", 
        "affiliations": [
          "Department of Chemistry and Biochemistry and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland"
        ], 
        "familyname": "Berkowitz"
      }, 
      {
        "givennames": "Ulrich", 
        "affiliations": [
          "Department of Chemistry and Biochemistry and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland"
        ], 
        "email": "ulrich.aschauer@dcb.unibe.ch", 
        "familyname": "Aschauer"
      }
    ], 
    "title": "Ferroelectricity promoted by cation/anion divacancies in SrMnO3", 
    "_oai": {
      "id": "oai:materialscloud.org:867"
    }, 
    "keywords": [
      "MARVEL/DD5", 
      "CSCS", 
      "SNSF", 
      "DFT+U", 
      "SrMnO3", 
      "polarization", 
      "point defects", 
      "cation/anion divacancies", 
      "ferroelectricity", 
      "strain", 
      "thin films"
    ], 
    "publication_date": "Jun 24, 2021, 14:42:33", 
    "_files": [
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        "size": 3268
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      {
        "key": "paper_VSrVO_SMO.tar.gz", 
        "description": "The compressed file contains the python and bash scripts, and the folders with the data used in the Jupiter notebook to produce the plots and tables found in the publication.", 
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    "references": [
      {
        "doi": "10.1039/D1TC02317A", 
        "citation": "C. Ricca, D. Berkowitz, U. Aschauer, arXiv:2105.09360 [cond-mat.mtrl-sci]", 
        "url": "https://arxiv.org/abs/2105.09360", 
        "type": "Preprint"
      }, 
      {
        "doi": "https://doi.org/10.1039/D1TC02317A", 
        "citation": "C. Ricca, D. Berkowitz, U. Aschauer, J. Mater. Chem. C, 9, 13321-13330 (2021)", 
        "type": "Journal reference"
      }
    ], 
    "description": "We investigate the effect of polar Sr-O vacancy pairs on the electric polarization of SrMnO3 (SMO) thin films using density functional theory (DFT) calculations. This is motivated by indications that ferroelectricity in complex oxides can be engineered by epitaxial strain but also via the defect chemistry. Our results suggest that intrinsic doping by cation and anion divacancies can induce a local polarization in unstrained non-polar SMO thin films and that a ferroelectric state can be stabilized below the critical strain of the stoichiometric material. This polarity is promoted by the electric dipole associated with the defect pair and its coupling to the atomic relaxations upon defect formation that polarize a region around the defect. This suggests that polar defect pairs affect the strain-dependent ferroelectricity in semiconducting antiferromagnetic SMO. For metallic ferromagnetic SMO we find a much weaker coupling between the defect dipole and the polarization due to much stronger electronic screening. Coupling of defect-pair dipoles at high enough concentrations along with their switchable orientation thus makes them a promising route to affect the ferroelectric transition in complex transition metal oxide thin films.", 
    "status": "published", 
    "license": "Creative Commons Attribution 4.0 International", 
    "conceptrecid": "866", 
    "is_last": true, 
    "mcid": "2021.93", 
    "edited_by": 57, 
    "id": "867", 
    "owner": 57, 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:g7-e7"
  }, 
  "revision": 7, 
  "created": "2021-05-25T13:22:41.821774+00:00"
}