Combined theoretical and experimental study of the Moiré dislocation network at the SrTiO₃-(La,Sr)(Al,Ta)O₃ interface

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{
  "id": "1836", 
  "updated": "2023-07-25T13:06:44.966640+00:00", 
  "metadata": {
    "version": 1, 
    "contributors": [
      {
        "givennames": "Chiara", 
        "affiliations": [
          "Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland"
        ], 
        "familyname": "Ricca"
      }, 
      {
        "givennames": "Elizabeth", 
        "affiliations": [
          "Swiss Light Source, Paul Scherrer Institut, Forschungsstrasse 111, 5232 Villigen PSI, Switzerland"
        ], 
        "familyname": "Skoropata"
      }, 
      {
        "givennames": "Marta D.", 
        "affiliations": [
          "Electron Microscopy Center, Empa, Swiss Federal Laboratories for Materials Science and Technology, \u00dcberlandstrasse 129, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Rossell"
      }, 
      {
        "givennames": "Rolf", 
        "affiliations": [
          "Electron Microscopy Center, Empa, Swiss Federal Laboratories for Materials Science and Technology, \u00dcberlandstrasse 129, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Erni"
      }, 
      {
        "givennames": "Urs", 
        "affiliations": [
          "Swiss Light Source, Paul Scherrer Institut, Forschungsstrasse 111, 5232 Villigen PSI, Switzerland"
        ], 
        "familyname": "Staub"
      }, 
      {
        "givennames": "Ulrich", 
        "affiliations": [
          "Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland", 
          "Department of Chemistry and Physics of Materials, University of Salzburg, Jakob-Haringer-Str. 2A, A-5020 Salzburg, Austria"
        ], 
        "email": "ulrich.aschauer@plus.ac.at", 
        "familyname": "Aschauer"
      }
    ], 
    "title": "Combined theoretical and experimental study of the Moir\u00e9 dislocation network at the SrTiO\u2083-(La,Sr)(Al,Ta)O\u2083 interface", 
    "_oai": {
      "id": "oai:materialscloud.org:1836"
    }, 
    "keywords": [
      "MARVEL/DD5", 
      "Complex oxide interface", 
      "Dislocation", 
      "Point defects"
    ], 
    "publication_date": "Jul 25, 2023, 15:06:44", 
    "_files": [
      {
        "key": "README.txt", 
        "description": "Detailed description of the archive contents", 
        "checksum": "md5:ab24e97b9601de60ebc26db4bd51f3a4", 
        "size": 1789
      }, 
      {
        "key": "dislocation.tar.gz", 
        "description": "Data archive", 
        "checksum": "md5:2344ef7cedcbcaa5d31de18989a79315", 
        "size": 1198930978
      }
    ], 
    "references": [
      {
        "doi": "10.48550/arXiv.2307.12572", 
        "citation": "C. Ricca, E. Skoropata, M. D. Rossell, R. Erni, U. Staub, U. Aschauer, arXiv, 2307.12572 (2023)", 
        "type": "Preprint"
      }
    ], 
    "description": "Recently a highly ordered Moir\u00e9 dislocation lattice was identified at the interface between a SrTiO\u2083 (STO) thin film and the (LaAlO\u2083)\u2080.\u2083(Sr\u2082TaAlO\u2086)\u2080.\u2087 (LSAT) substrate. A fundamental understanding of the local ionic and electronic structure around the dislocation cores is crucial to further engineer the properties of these complex multifunctional heterostructures. Here we combine experimental characterization via analytical scanning transmission electron microscopy with results of molecular dynamics and density functional theory calculations to gain insights into the structure and defect chemistry of these dislocation arrays. Our results show that these dislocations lead to undercoordinated Ta/Al cations at the dislocation core, where oxygen vacancies can easily be formed, further facilitated by the presence of cation vacancies. The reduced Ti\u00b3\u207a observed experimentally at the dislocations by electron energy-loss spectroscopy are a consequence of both the structure of the dislocation itself, as well as of the electron-doping due to oxygen vacancy formation. Finally, the experimentally observed Ti diffusion into LSAT around the dislocation core occurs only together with cation-vacancy formation in LSAT or Ta diffusion into STO.", 
    "status": "published", 
    "license": "Creative Commons Attribution 4.0 International", 
    "conceptrecid": "1835", 
    "is_last": true, 
    "mcid": "2023.114", 
    "edited_by": 98, 
    "id": "1836", 
    "owner": 646, 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:ae-cq"
  }, 
  "revision": 4, 
  "created": "2023-07-25T06:31:18.339213+00:00"
}