Electronic structure and magnetism of pristine and Fe-doped α-MnO₂ from density-functional theory with extended Hubbard functionals

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  "metadata": {
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    "version": 1, 
    "title": "Electronic structure and magnetism of pristine and Fe-doped \u03b1-MnO\u2082 from density-functional theory with extended Hubbard functionals", 
    "keywords": [
      "MnO2", 
      "DFT+U", 
      "DFT+U+V", 
      "crystal structure", 
      "density of states", 
      "density-functional theory", 
      "Hubbard parameters", 
      "self-interactions", 
      "magnetic moment", 
      "band gap", 
      "spin configuration", 
      "Hubbard projectors", 
      "orthogonalized atomic orbitals", 
      "Fe-doped MnO2", 
      "oxidation state", 
      "formation energy", 
      "Interstitial doping", 
      "substitutional doping", 
      "bond length", 
      "bond angles"
    ], 
    "description": "We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped \u03b1-MnO\u2082 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters are determined from first principles and self-consistently using density-functional perturbation theory in the basis of L\u00f6wdin-orthogonalized atomic orbitals. Among the ferromagnetic and four types of antiferromagnetic (AFM) orderings for the pristine \u03b1-MnO\u2082 we find the C2-AFM spin configuration to be the most energetically favorable, in agreement with the experimentally observed AFM state. The computed lattice parameters, magnetic moments, and band gaps are overall in good agreement with the experimental ones when both the onsite and intersite Hubbard corrections are included. For the Fe-doped \u03b1-MnO\u2082 two types of doping are considered: Fe insertion in the 2 \u00d7 2 tunnels and partial substitution of Fe for Mn. The calculated formation energies show that Fe insertion is energetically favorable, in agreement with experiments. We find that both types of doping preserve the C2 AFM spin configuration of the host lattice. The oxidation state of Fe is found to be 2+ and 4+ in the case of the interstitial and substitutional doping, respectively, while the oxidation state of Mn is 4+ in both cases. This work opens a door for accurate studies of other Mn oxides and complex transition-metal compounds when the localization of 3d electrons occurs in the presence of strong covalent interactions with ligands.", 
    "license": "Creative Commons Attribution 4.0 International", 
    "references": [
      {
        "citation": "Ruchika Mahajan,  Arti Kashyap, Iurii Timrov, Electronic structure and magnetism of pristine and Fe-doped \u03b1-MnO2 from density-functional theory with extended Hubbard functionals (submitted)", 
        "type": "Journal reference"
      }
    ], 
    "doi": "10.24435/materialscloud:gs-fc", 
    "conceptrecid": "1345", 
    "publication_date": "May 12, 2022, 16:14:06", 
    "edited_by": 576, 
    "_oai": {
      "id": "oai:materialscloud.org:1346"
    }, 
    "contributors": [
      {
        "affiliations": [
          "School of Basic Sciences, Indian Institute of Technology Mandi, Himachal Pradesh 175075, India"
        ], 
        "email": "ruchika_mahajan@students.iitmandi.ac.in", 
        "familyname": "Mahajan", 
        "givennames": "Ruchika"
      }, 
      {
        "affiliations": [
          "School of Basic Sciences, Indian Institute of Technology Mandi, Himachal Pradesh 175075, India"
        ], 
        "email": "arti@iitmandi.ac.in", 
        "familyname": "Kashyap", 
        "givennames": "Arti"
      }, 
      {
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "iurii.timrov@epfl.ch", 
        "familyname": "Timrov", 
        "givennames": "Iurii"
      }
    ], 
    "owner": 755, 
    "license_addendum": null, 
    "mcid": "2022.63", 
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  "revision": 5, 
  "updated": "2022-06-23T07:31:50.461754+00:00", 
  "created": "2022-05-12T11:14:27.512813+00:00", 
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