Influence of the triangular Mn-O breathing mode on magnetic ordering in multiferroic hexagonal manganites

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{
  "revision": 8, 
  "id": "1616", 
  "created": "2023-01-17T09:44:33.314681+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:qf-c9", 
    "status": "published", 
    "title": "Influence of the triangular Mn-O breathing mode on magnetic ordering in multiferroic hexagonal manganites", 
    "mcid": "2023.11", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "The folder contains VASP input files and bash scripts to run all the DFT calculations in the paper. 'readme.txt' files in each main directory explain how to use the scripts.", 
        "key": "materials_cloud_K1hRMO.zip", 
        "size": 2380246, 
        "checksum": "md5:4d090818d6e1fdd8aeb489863129ba75"
      }
    ], 
    "owner": 925, 
    "_oai": {
      "id": "oai:materialscloud.org:1616"
    }, 
    "keywords": [
      "ERC", 
      "MARVEL", 
      "DFT+U", 
      "h-RMnO3", 
      "ab initio"
    ], 
    "conceptrecid": "1615", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1103/PhysRevResearch.4.033204", 
        "url": "http://dx.doi.org/10.1103/PhysRevResearch.4.033204", 
        "citation": "T. N. Tosic, Q. N. Meier, N. A. Spaldin, Physical Review Research 4, 033204 (2022)"
      }
    ], 
    "publication_date": "Jan 17, 2023, 13:20:22", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1616", 
    "description": "We use a combination of symmetry analysis, phenomenological modeling, and first-principles density functional theory to explore the interplay between the magnetic ground state and the detailed atomic structure in the hexagonal rare-earth manganites. We find that the magnetic ordering is sensitive to a breathing mode distortion of the Mn and O ions in the ab plane, which is described by the K1 mode of the high-symmetry structure. Our density functional calculations of the magnetic interactions indicate that this mode particularly affects the single-ion anisotropy and the interplanar symmetric exchanges. By extracting the parameters of a magnetic model Hamiltonian from our first-principles results, we develop a phase diagram to describe the magnetic structure as a function of the anisotropy and exchange interactions. This in turn allows us to explain the dependence of the magnetic ground state on the identity of the rare-earth ion and on the K1 mode.\nThe attached files contain VASP input files and bash scripts for running all the DFT calculations in the manuscript.", 
    "version": 1, 
    "contributors": [
      {
        "email": "tara.tosic@mat.ethz.ch", 
        "affiliations": [
          "Materials Theory, ETH Z\u00fcrich, Wolfgang-Pauli-Strasse 27, 8093 Zurich, Switzerland"
        ], 
        "familyname": "Tosic", 
        "givennames": "Tara Niamh"
      }, 
      {
        "affiliations": [
          "Universit\u00e9 Grenoble Alpes, CEA, LITEN, 17 rue des Martyrs, 38054 Grenoble, France"
        ], 
        "familyname": "Meier", 
        "givennames": "Quintin No\u00ebl"
      }, 
      {
        "affiliations": [
          "Materials Theory, ETH Z\u00fcrich, Wolfgang-Pauli-Strasse 27, 8093 Zurich, Switzerland"
        ], 
        "familyname": "Spaldin", 
        "givennames": "Nicola Ann"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2023-01-17T12:20:22.587483+00:00"
}