Fully ab-initio electronic structure of Ca₂RuO₄


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{
  "metadata": {
    "is_last": true, 
    "publication_date": "Jan 17, 2022, 10:09:05", 
    "edited_by": 576, 
    "version": 1, 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "_files": [
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        "checksum": "md5:9602a4f8c9d4e0d1a2bb290ce604f3ed", 
        "key": "data_Ca2RuO4_MatCl.zip", 
        "size": 494214872, 
        "description": "Published data"
      }, 
      {
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        "key": "README.txt", 
        "size": 1006, 
        "description": "Archive description"
      }
    ], 
    "mcid": "2022.5", 
    "keywords": [
      "electronic structure", 
      "first principles", 
      "GW method", 
      "Strongly correlated systems", 
      "MARVEL/DD5", 
      "SNSF"
    ], 
    "contributors": [
      {
        "givennames": "Francesco", 
        "email": "francesco.petocchi@unifr.ch", 
        "familyname": "Petocchi", 
        "affiliations": [
          "Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland"
        ]
      }, 
      {
        "givennames": "Viktor", 
        "email": "Viktor.Christiansson@unifr.ch", 
        "familyname": "Christiansson", 
        "affiliations": [
          "Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland"
        ]
      }, 
      {
        "givennames": "Philipp", 
        "email": "philipp.werner@unifr.ch", 
        "familyname": "Werner", 
        "affiliations": [
          "Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland"
        ]
      }
    ], 
    "status": "published", 
    "doi": "10.24435/materialscloud:k4-j5", 
    "title": "Fully ab-initio electronic structure of Ca\u2082RuO\u2084", 
    "id": "1215", 
    "description": "The reliable ab-initio description of strongly correlated materials is a long-sought capability in condensed matter physics. The GW+EDMFT method is a promising scheme, which provides a self-consistent description of correlations and screening, and does not require user-provided parameters. In order to test the reliability of this approach we apply it to the experimentally well characterized perovskite compound Ca\u2082RuO\u2084, in which a temperature-dependent structural deformation drives a paramagnetic metal-insulator transition. Our results demonstrate that the nonlocal polarization and self-energy components introduced by GW are essential for setting the correct balance between interactions and bandwidths, and that the GW+EDMFT scheme produces remarkably accurate predictions of the electronic properties of this strongly correlated material.", 
    "owner": 279, 
    "_oai": {
      "id": "oai:materialscloud.org:1215"
    }, 
    "conceptrecid": "1214", 
    "references": [
      {
        "doi": "10.1103/PhysRevB.104.195146", 
        "url": "https://doi.org/10.1103/PhysRevB.104.195146", 
        "comment": "Paper in which the method is described and the results for a relevant compound presented", 
        "citation": "Phys. Rev. B 104, 195146 (2021)", 
        "type": "Journal reference"
      }
    ]
  }, 
  "updated": "2022-01-17T09:09:05.904100+00:00", 
  "revision": 8, 
  "id": "1215", 
  "created": "2022-01-17T08:01:06.170443+00:00"
}