Importance of intersite Hubbard interactions in β-MnO2: A first-principles DFT+U+V study


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{
  "created": "2021-07-15T15:04:38.912995+00:00", 
  "metadata": {
    "publication_date": "Jul 16, 2021, 11:56:15", 
    "mcid": "2021.109", 
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    "id": "938", 
    "title": "Importance of intersite Hubbard interactions in \u03b2-MnO2: A first-principles DFT+U+V study", 
    "is_last": true, 
    "description": "We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite (\u03b2-MnO2) using conventional and extended Hubbard-corrected density-functional theory (DFT+U and DFT+U+V). The onsite U and intersite V Hubbard parameters are computed using linear-response theory in the framework of density-functional perturbation theory. We show that while the inclusion of the onsite U is crucial to describe the localized nature of the Mn(3d) states, the intersite V is key to capture accurately the strong hybridization between neighboring Mn(3d) and O(2p) states. In this framework, we stabilize the simplified collinear antiferromagnetic (AFM) ordering (suggested by the Goodenough-Kanamori rule) that is commonly used as an approximation to the experimentally-observed noncollinear screw-type spiral magnetic ordering. A detailed investigation of the ferromagnetic and of other three collinear AFM spin configurations is also presented. The findings from Hubbard-corrected DFT are discussed using two kinds of Hubbard manifolds -- nonorthogonalized and orthogonalized atomic orbitals -- showing that special attention must be given to the choice of the Hubbard projectors, with orthogonalized manifolds providing more accurate results than nonorthogonalized ones within DFT+U+V. This work paves the way for future studies of complex transition-metal compounds containing strongly localized electrons in the presence of pronounced covalent interactions.", 
    "keywords": [
      "MnO2", 
      "DFT+U", 
      "DFT+U+V", 
      "crystal structure", 
      "density of states", 
      "density-functional theory", 
      "Hubbard parameters", 
      "CSCS", 
      "MARVEL/OSP", 
      "SNSF", 
      "self-interactions", 
      "magnetic moment", 
      "band gap", 
      "spin configuration", 
      "Goodenough-Kanamori rule", 
      "Hubbard projectors", 
      "orthogonalized atomic orbitals", 
      "nonorthogonalized atomic orbitals"
    ], 
    "references": [
      {
        "comment": "Preprint where the data is discussed", 
        "type": "Preprint", 
        "url": "https://arxiv.org/abs/2106.00520", 
        "citation": "Ruchika Mahajan, Iurii Timrov, Nicola Marzari, Arti Kashyap, arXiv:2106.00520 (2021)."
      }, 
      {
        "comment": "Paper where the data is discussed", 
        "citation": "Ruchika Mahajan, Iurii Timrov, Nicola Marzari, Arti Kashyap, Phys. Rev. Materials 5, 104402 (2021).", 
        "doi": "10.1103/PhysRevMaterials.5.104402", 
        "url": "https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.104402", 
        "type": "Journal reference"
      }
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "version": 1, 
    "contributors": [
      {
        "familyname": "Mahajan", 
        "affiliations": [
          "School of Basic Sciences, Indian Institute of Technology Mandi, Himachal Pradesh 175075, India"
        ], 
        "givennames": "Ruchika", 
        "email": "ruchika_mahajan@students.iitmandi.ac.in"
      }, 
      {
        "familyname": "Timrov", 
        "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"
        ], 
        "givennames": "Iurii", 
        "email": "iurii.timrov@epfl.ch"
      }, 
      {
        "familyname": "Marzari", 
        "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"
        ], 
        "givennames": "Nicola", 
        "email": "nicola.marzari@epfl.ch"
      }, 
      {
        "familyname": "Kashyap", 
        "affiliations": [
          "School of Basic Sciences, Indian Institute of Technology Mandi,\nHimachal Pradesh 175075, India"
        ], 
        "givennames": "Arti", 
        "email": "arti@iitmandi.ac.in"
      }
    ], 
    "owner": 5, 
    "edited_by": 5, 
    "conceptrecid": "937", 
    "status": "published", 
    "license_addendum": null, 
    "_oai": {
      "id": "oai:materialscloud.org:938"
    }, 
    "doi": "10.24435/materialscloud:bf-cz"
  }, 
  "updated": "2021-12-06T14:17:07.502783+00:00", 
  "id": "938", 
  "revision": 7
}