Emergent half-metal with mixed structural order in (111)-oriented (LaMnO₃)₂ₙ|(SrMnO₃)ₙ superlattices

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{
  "metadata": {
    "edited_by": 576, 
    "owner": 1377, 
    "_oai": {
      "id": "oai:materialscloud.org:2195"
    }, 
    "description": "Using first-principles techniques, we study the structural, magnetic, and electronic properties of (111)-oriented (LaMnO\u2083)\u2082\u2099|(SrMnO\u2083)\u2099 superlattices of varying thickness (n=2,4,6). We find that the properties of the thinnest superlattice (n=2) are similar to the celebrated half-metallic ferromagnetic alloy La<sub>2/3</sub>Sr<sub>1/3</sub>\u2062MnO\u2083, with quenched Jahn-Teller distortions. At intermediate thickness (n=4), the a\u207ba\u207ba\u207b tilting pattern transitions to the a\u207ba\u207bc\u207a tilting pattern, driven by the lattice degrees of freedom in the LaMnO\u2083 region. The emergence of the Jahn-Teller modes and the spatial extent needed for their development play a key role in this structural transition. For the largest thickness considered (n=6), we unveil an emergent separation of Jahn-Teller and volume-breathing orders in the ground-state structure with the a\u207ba\u207bc\u207a tilting pattern, whereas it vanishes in the antiferromagnetic configurations. The ground state of all superlattices is half-metallic ferromagnetic, not affected by the underlying series of structural transitions. Overall, these results outline a thickness-induced crossover between the physical properties of bulk La<sub>2/3</sub>Sr<sub>1/3</sub>\u2062MnO\u2083 and bulk LaMnO\u2083. The dataset includes the fully relaxed atomic positions of the most favorable tilting patterns, as well as the main output files of the electronic structure calculations. Selected files for the density of states are also included.", 
    "mcid": "2024.78", 
    "id": "2195", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "references": [
      {
        "citation": "F. Cossu, J. Alves Do Nascimento, S. A. Cavill, I. Di Marco, V. K. Lazarov, H.-S. Kim, Phys. Rev. B 109, 045435 (2024)", 
        "type": "Journal reference", 
        "url": "https://journals.aps.org/prb/abstract/10.1103/PhysRevB.109.045435", 
        "comment": "Paper where the data are presented, discussed and analyzed", 
        "doi": "10.1103/PhysRevB.109.045435"
      }
    ], 
    "doi": "10.24435/materialscloud:4f-j1", 
    "keywords": [
      "H2020", 
      "DFT", 
      "DFT+U", 
      "Oxide heterostructures", 
      "Electronic properties", 
      "Magnetic properties"
    ], 
    "contributors": [
      {
        "affiliations": [
          "Department of Physics and Institute of Quantum Convergence and Technology, Kangwon National University, Chuncheon 24341, Korea", 
          "School of Physics, Engineering and Technology, University of York, Heslington, York YO10 5DD, England, United Kingdom"
        ], 
        "familyname": "Cossu", 
        "email": "fabrizio.cossu@york.ac.uk", 
        "givennames": "Fabrizio"
      }, 
      {
        "affiliations": [
          "School of Physics, Engineering and Technology, University of York, Heslington, York YO10 5DD, England, United Kingdom"
        ], 
        "familyname": "Alves Do Nascimento", 
        "givennames": "J\u00f9lio"
      }, 
      {
        "affiliations": [
          "School of Physics, Engineering and Technology, University of York, Heslington, York YO10 5DD, England, United Kingdom"
        ], 
        "familyname": "Cavill", 
        "givennames": "Stuart A."
      }, 
      {
        "affiliations": [
          "Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, Grudziadzka 5, 87-100 Toru\u0144, Poland", 
          "Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala, Sweden"
        ], 
        "familyname": "Di Marco", 
        "email": "igor.dimarco@physics.uu.se", 
        "givennames": "Igor"
      }, 
      {
        "affiliations": [
          "School of Physics, Engineering and Technology, University of York, Heslington, York YO10 5DD, England, United Kingdom"
        ], 
        "familyname": "Lazarov", 
        "givennames": "Vlado K."
      }, 
      {
        "affiliations": [
          "Department of Physics and Institute of Quantum Convergence and Technology, Kangwon National University, Chuncheon 24341, Korea"
        ], 
        "familyname": "Kim", 
        "email": "heungsikim@kangwon.ac.kr", 
        "givennames": "Heung-Sik"
      }
    ], 
    "conceptrecid": "2194", 
    "version": 1, 
    "publication_date": "May 23, 2024, 12:32:34", 
    "is_last": true, 
    "status": "published", 
    "_files": [
      {
        "size": 63853320, 
        "checksum": "md5:15b92b8b53019014a748757c65c13341", 
        "description": "DFT data for (111)-oriented (LaMnO\u2083)\u2082\u2099|(SrMnO\u2083)\u2099 superlattices, n=2,4,6", 
        "key": "archive.zip"
      }
    ], 
    "title": "Emergent half-metal with mixed structural order in (111)-oriented (LaMnO\u2083)\u2082\u2099|(SrMnO\u2083)\u2099 superlattices"
  }, 
  "id": "2195", 
  "updated": "2024-05-23T10:32:34.127263+00:00", 
  "created": "2024-05-22T15:52:45.383728+00:00", 
  "revision": 11
}