Probing the Mott-insulating behavior of Ba₂MgReO₆ with DFT+DMFT

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{
  "id": "2089", 
  "updated": "2024-02-22T08:32:45.909879+00:00", 
  "metadata": {
    "version": 1, 
    "contributors": [
      {
        "givennames": "Maximilian E.", 
        "affiliations": [
          "Materials Theory, ETH Z\u00fcrich, 8093 Z\u00fcrich, Switzerland"
        ], 
        "email": "maximilian.merkel@mat.ethz.ch", 
        "familyname": "Merkel"
      }, 
      {
        "givennames": "Aria", 
        "affiliations": [
          "Materials Theory, ETH Z\u00fcrich, 8093 Z\u00fcrich, Switzerland", 
          "Research Laboratory of Electronics, Massachusetts Institute of Technology, Cambridge, MA 02139, USA"
        ], 
        "familyname": "Mansouri Tehrani"
      }, 
      {
        "givennames": "Claude", 
        "affiliations": [
          "Materials Theory, ETH Z\u00fcrich, 8093 Z\u00fcrich, Switzerland"
        ], 
        "email": "claude.ederer@mat.ethz.ch", 
        "familyname": "Ederer"
      }
    ], 
    "title": "Probing the Mott-insulating behavior of Ba\u2082MgReO\u2086 with DFT+DMFT", 
    "_oai": {
      "id": "oai:materialscloud.org:2089"
    }, 
    "keywords": [
      "double perovskite", 
      "Mott insulator", 
      "dynamical mean-field theory", 
      "density-functional theory", 
      "constrained random-phase approximation"
    ], 
    "publication_date": "Feb 22, 2024, 09:32:45", 
    "_files": [
      {
        "key": "README.md", 
        "description": "Description of the contents of the accompanying .tar.gz archives and short instructions on DFT and DMFT workflow", 
        "checksum": "md5:71af4ad03aa84f53c5b9aaf5d85b4e85", 
        "size": 4592
      }, 
      {
        "key": "data.tar.gz", 
        "description": "tar.gz archive with all our data and scripts", 
        "checksum": "md5:f4e1e2222ebddab95774f0e58900b118", 
        "size": 3000815432
      }, 
      {
        "key": "data_dft_para_rand.tar.gz", 
        "description": "DFT+U data from doi.org/10.1103/PhysRevMaterials.5.104410 used to compare to our data", 
        "checksum": "md5:9375b91a4301058e16a6f1995aa3b88f", 
        "size": 42354697
      }, 
      {
        "key": "solid_dmft_soc_real.tar.gz", 
        "description": "solid_dmft code used for calculations, including the modifications for spin-orbit coupling", 
        "checksum": "md5:e4012142e27e1d20aa8a1a415415cebd", 
        "size": 101575
      }, 
      {
        "key": "dmft_projectors.tar.gz", 
        "description": "python scripts used for different projectors", 
        "checksum": "md5:6f83210d45377057f3e6a39ad6f0e2aa", 
        "size": 1486
      }
    ], 
    "references": [
      {
        "comment": "Preprint where the data is discussed", 
        "doi": "10.48550/arXiv.2312.09839", 
        "citation": "M. E. Merkel, A. M. Tehrani, C. Ederer, arXiv 2312.09839 (2023)", 
        "url": "https://arxiv.org/abs/2312.09839", 
        "type": "Preprint"
      }
    ], 
    "description": "We investigate the interplay of spin-orbit coupling, electronic correlations, and lattice distortions in the 5d\u00b9 double perovskite Ba\u2082MgReO\u2086. Combining density-functional theory (DFT) and dynamical mean-field theory (DMFT), we establish the Mott-insulating character of Ba\u2082MgReO\u2086 in both its cubic and tetragonal paramagnetic phases. Despite substantial spin-orbit coupling, its impact on the formation of the insulating state is minimal, consistent with theoretical expectations for d\u00b9 systems. We further characterize the electronic properties of the cubic and tetragonal phases by analyzing spectral functions and local occupations in terms of multipole moments centered on the Re sites. Our results confirm the presence of ferroically ordered z\u00b2 quadrupoles in addition to the antiferroic x\u00b2-y\u00b2-type order. We compare two equivalent but complementary descriptions in terms of either effective Re-t2g frontier orbitals or more localized atomic-like Re-d and O-p orbitals. The former maps directly on a physically intuitive picture in terms of nominal d\u00b9 Re cations, while the latter explicitly demonstrates the role of hybridization with the ligands in the spin-orbit splitting and the formation of the charge quadrupoles around the Re sites. Finally, we compare our DFT+DMFT results with a previous DFT+U study of the tetragonal paramagnetic state. We find good qualitative agreement for the dominant charge quadrupoles, but also notable differences in the corresponding spectral functions, underscoring the need for more comparative studies between these two methods.", 
    "status": "published", 
    "license": "Creative Commons Attribution 4.0 International", 
    "conceptrecid": "2088", 
    "is_last": true, 
    "mcid": "2024.36", 
    "edited_by": 576, 
    "id": "2089", 
    "owner": 566, 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:24-a9"
  }, 
  "revision": 6, 
  "created": "2024-02-19T07:16:05.340056+00:00"
}