Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO₃

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{
  "id": "2042", 
  "updated": "2024-03-04T15:54:55.723390+00:00", 
  "metadata": {
    "version": 1, 
    "contributors": [
      {
        "givennames": "Maximilian E.", 
        "affiliations": [
          "Materials Theory, ETH Z\u00fcrich, 8093 Z\u00fcrich, Switzerland"
        ], 
        "familyname": "Merkel"
      }, 
      {
        "givennames": "Claude", 
        "affiliations": [
          "Materials Theory, ETH Z\u00fcrich, 8093 Z\u00fcrich, Switzerland"
        ], 
        "email": "claude.ederer@mat.ethz.ch", 
        "familyname": "Ederer"
      }
    ], 
    "title": "Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO\u2083", 
    "_oai": {
      "id": "oai:materialscloud.org:2042"
    }, 
    "keywords": [
      "perovskite", 
      "charge disproportionation", 
      "constrained random-phase approximation", 
      "metal-insulator transition"
    ], 
    "publication_date": "Jan 24, 2024, 10:36:46", 
    "_files": [
      {
        "key": "README.md", 
        "description": "Description of the contents of data.tar.gz and short instructions on DFT and cRPA workflow", 
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        "size": 2621
      }, 
      {
        "key": "data.tar.gz", 
        "description": "tar.gz archive with all data and scripts for Fig. 2-3 and Table I-IV", 
        "checksum": "md5:fb2d16811aa8384cc902e642863127e4", 
        "size": 448183426
      }
    ], 
    "references": [
      {
        "comment": "Preprint to the paper where the data and plots are discussed", 
        "doi": "10.48550/arXiv.2310.16541", 
        "citation": "M. E. Merkel, C. Ederer, arXiv 2310.16541 (2023)", 
        "url": "http://arxiv.org/abs/2310.16541", 
        "type": "Preprint"
      }, 
      {
        "comment": "Paper where the data and plots are discussed", 
        "doi": "10.1103/PhysRevResearch.6.013230", 
        "citation": "M. E. Merkel, C. Ederer, Phys. Rev. Res. 6, 013230 (2024)", 
        "url": "https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.6.013230", 
        "type": "Journal reference"
      }
    ], 
    "description": "We calculate the screened electron-electron interaction for the charge-disproportionated insulator CaFeO\u2083 using the constrained random-phase approximation (cRPA). While in many correlated materials, the formation of a Mott-insulating state is driven by a large local Coulomb repulsion, represented by the Hubbard U, several cases have been identified more recently where U is strongly screened and instead the Hund's interaction J dominates the physics. Our results confirm a strong screening of the local Coulomb repulsion U in CaFeO\u2083 whereas J is much less screened and can thus stabilize a charge-disproportionated insulating state. This is consistent with the case of the rare-earth nickelates where similar behavior has been demonstrated. In addition, we validate some common assumptions used for parametrizing the local electron-electron interaction in first-principles calculations based on density-functional theory (DFT), assess the dependence of the interaction on the choice of correlated orbitals, and discuss the use of the calculated interaction parameters in DFT+U calculations of CaFeO\u2083. Our work also highlights certain limitations for the direct use of cRPA results in DFT-based first-principles calculations, in particular for systems with strong entanglement between the correlated and uncorrelated bands.", 
    "status": "published", 
    "license": "Creative Commons Attribution 4.0 International", 
    "conceptrecid": "2041", 
    "is_last": true, 
    "mcid": "2024.13", 
    "edited_by": 566, 
    "id": "2042", 
    "owner": 566, 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:1c-m7"
  }, 
  "revision": 4, 
  "created": "2024-01-08T10:30:58.378139+00:00"
}