Electronic structure of α-MnO₂ and β-MnO₂ through GW with vertex corrections

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{
  "updated": "2025-01-14T17:38:11.150367+00:00", 
  "metadata": {
    "version": 1, 
    "conceptrecid": "2525", 
    "_oai": {
      "id": "oai:materialscloud.org:2526"
    }, 
    "owner": 1481, 
    "contributors": [
      {
        "familyname": "Abdallah", 
        "givennames": "Mohamed S.", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "mohamed.abdallah@epfl.ch"
      }, 
      {
        "familyname": "Pasquarello", 
        "givennames": "Alfredo", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "alfredo.pasquarello@epfl.ch"
      }
    ], 
    "edited_by": 576, 
    "title": "Electronic structure of \u03b1-MnO\u2082 and \u03b2-MnO\u2082 through GW with vertex corrections", 
    "status": "published", 
    "license_addendum": null, 
    "keywords": [
      "electronic structure", 
      "GW", 
      "many-body perturbation theory", 
      "vertex corrections", 
      "manganese oxide"
    ], 
    "is_last": true, 
    "id": "2526", 
    "description": "Using vertex-corrected quasiparticle self-consistent GW schemes, we address the electronic structure of two manganese dioxide polymorphs, \u03b1-MnO\u2082 and \u03b2-MnO\u2082. In particular, we determine the fundamental band gaps, the macroscopic dielectric constants, the magnetic moments of the Mn atoms, the band structures and the associated densities of states. Additionally, we obtain the imaginary component of the dielectric function \u03b5\u2082(\ud835\udf14) from the solution of the  Bethe\u2013Salpeter equation. For \u03b2-MnO\u2082, we record overall good agreement when comparing the density of states with XPS/BIS spectra and the dielectric function \u03b5\u2082(\ud835\udf14) with optical response spectra. Applied to \u03b1-MnO\u2082, whose pristine bulk structure is poorly characterized, our work provides a prediction at the same level of theory. The quality of the achieved description is further supported by comparisons with experimental spectra of nanostructured and doped variants. This study demonstrates that state-of the-art GW methods successfully account for key electronic-structure features of MnO\u2082 polymorphs.", 
    "mcid": "2025.10", 
    "doi": "10.24435/materialscloud:gn-1t", 
    "publication_date": "Jan 14, 2025, 18:38:11", 
    "license": "Creative Commons Attribution 4.0 International", 
    "_files": [
      {
        "checksum": "md5:ecf02305e38fb010bb0abb398f905eef", 
        "size": 2938, 
        "description": "POSCAR files for the structures of MnO2 investigated in the study, as well as example scripts for GW and BSE calculations.", 
        "key": "GW_MnO2_examples.tar.gz"
      }
    ], 
    "references": [
      {
        "type": "Journal reference", 
        "citation": "M. S. Abdallah, A. Pasquarello, Phys. Rev. Mater. (accepted)"
      }
    ]
  }, 
  "id": "2526", 
  "created": "2025-01-13T13:08:12.450894+00:00", 
  "revision": 4
}