Interplay between polarization, strain and defect-pairs in Fe-doped SrMnO3-δ

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{
  "revision": 5, 
  "id": "915", 
  "created": "2021-06-29T16:43:34.040248+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:d0-fb", 
    "status": "published", 
    "title": "Interplay between polarization, strain and defect-pairs in Fe-doped  SrMnO3-\u03b4", 
    "mcid": "2021.101", 
    "license_addendum": null, 
    "_files": [
      {
        "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.", 
        "key": "paper_SMO_Fe_VO.tar.gz", 
        "size": 4698012477, 
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    ], 
    "owner": 57, 
    "_oai": {
      "id": "oai:materialscloud.org:915"
    }, 
    "keywords": [
      "SNSF", 
      "CSCS", 
      "MARVEL/DD5", 
      "Defect pair", 
      "polarization", 
      "ferroelectricity", 
      "SrMnO3", 
      "strain", 
      "thin film", 
      "doping", 
      "point defect", 
      "self-consistent DFT+U"
    ], 
    "conceptrecid": "914", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "url": "https://arxiv.org/abs/2106.13854", 
        "citation": "C. Ricca, U.Aschauer,  arXiv:2106.13854 [cond-mat.mtrl-sci]"
      }, 
      {
        "type": "Journal reference", 
        "doi": "10.1103/PhysRevResearch.3.033237", 
        "url": "https://link.aps.org/doi/10.1103/PhysRevResearch.3.033237", 
        "citation": "C. Ricca, U. Aschauer Phys. Rev. Research 3, 033237 (2021)"
      }
    ], 
    "publication_date": "Jul 01, 2021, 11:32:52", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "915", 
    "description": "Defect chemistry, strain, and structural, magnetic and electronic degrees of freedom constitute a rich space for the design of functional properties in transition metal oxides. Here, we show that it is possible to engineer polarity and ferroelectricity in non-polar perovskite oxides via polar defect pairs formed by anion vacancies coupled to substitutional cations. We use a self-consistent site-dependent DFT+U approach that accounts for local structural and chemical changes upon defect creation and which is crucial to reconcile predictions with the available experimental data. Our results for Fe-doped oxygen-deficient SrMnO3 show that substitutional Fe and oxygen vacancies can promote polarity due to an o\u2002-center displacement of the defect charge resulting in a net electric dipole moment, which polarizes the lattice in the defect neighborhood. The formation of these defects and the resulting polarization can be tuned by epitaxial strain, resulting in enhanced polarization also for strain values lower than the ones necessary to induce a polar phase transition in undoped SrMnO3. For high enough defect concentrations, these defect dipoles couple in a parallel fashion, thus enabling defect- and strain-based engineering of ferroelectricity in SrMnO3.", 
    "version": 1, 
    "contributors": [
      {
        "email": "chiara.ricca@dcb.unibe.ch", 
        "affiliations": [
          "Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Switzerland"
        ], 
        "familyname": "Ricca", 
        "givennames": "Chiara"
      }, 
      {
        "affiliations": [
          "Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Switzerland"
        ], 
        "familyname": "Aschauer", 
        "givennames": "Ulrich"
      }
    ], 
    "edited_by": 57
  }, 
  "updated": "2021-09-13T08:17:08.159724+00:00"
}