Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3

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{
  "created": "2020-06-12T14:04:08.046715+00:00", 
  "metadata": {
    "references": [
      {
        "citation": "C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, U. Aschauer, arXiv:2001.06540 [cond-mat.mtrl-sci]", 
        "url": "https://arxiv.org/abs/2001.06540", 
        "comment": "", 
        "doi": "", 
        "type": "Preprint"
      }, 
      {
        "citation": "C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, U. Aschauer,  Phys. Rev. Research 2, 023313 (2020)", 
        "url": "http://doi.org/10.1103/PhysRevResearch.2.023313", 
        "type": "Journal reference", 
        "doi": "10.1103/PhysRevResearch.2.023313"
      }
    ], 
    "mcid": "2020.63", 
    "id": "428", 
    "is_last": true, 
    "title": "Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3", 
    "publication_date": "Jun 22, 2020, 11:12:55", 
    "edited_by": 100, 
    "_oai": {
      "id": "oai:materialscloud.org:428"
    }, 
    "version": 2, 
    "description": "Contradictory theoretical results for oxygen vacancies (VO) in SrTiO3 (STO) were often related to the peculiar properties of STO, which is a d0 transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time, density functional theory (DFT) within the extended Hubbard DFT+U+V approach, including on-site as well as inter-site electronic interactions, to study oxygen-deficient STO with Hubbard U and V parameters computed self-consistently (SC) via density-functional perturbation theory. Our results demonstrate that the extended Hubbard functional is a promising approach to study defects in materials with electronic properties similar to STO. Indeed, DFT+U+V provides a better description of stoichiometric STO compared to standard DFT or DFT+U, the band gap and crystal field splitting being in good agreement with experiments.\r\nIn turn, also the description of the electronic properties of oxygen vacancies in STO is improved, with formation energies in excellent agreement with experiments as well as results obtained with the most frequently used hybrid functionals, however at a fraction of the computational cost. While our results do not fully resolve the contradictory findings reported in literature, our systematic approach leads to a deeper understanding of their origin, which stems from different cell sizes, STO phases, the exchange-correlation functional, and the treatment of structural relaxations and spin-polarization.", 
    "status": "published", 
    "license_addendum": "", 
    "keywords": [
      "oxygen vacancies", 
      "SrTiO3", 
      "DFT+U+V", 
      "MARVEL/DD5", 
      "SNSF", 
      "PRACE"
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "owner": 57, 
    "contributors": [
      {
        "affiliations": [
          "Department of Chemistry and Biochemistry and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland"
        ], 
        "familyname": "Ricca", 
        "givennames": "Chiara"
      }, 
      {
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Timrov", 
        "givennames": "Iurii"
      }, 
      {
        "affiliations": [
          "Department of Physics, University of Pavia, Via A. Bassi 6, 27100 Pavia, Italy", 
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Cococcioni", 
        "givennames": "Matteo"
      }, 
      {
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Marzari", 
        "givennames": "Nicola"
      }, 
      {
        "affiliations": [
          "Department of Chemistry and Biochemistry and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland"
        ], 
        "familyname": "Aschauer", 
        "email": "ulrich.aschauer@dcb.unibe.ch", 
        "givennames": "Ulrich"
      }
    ], 
    "conceptrecid": "309", 
    "doi": "10.24435/materialscloud:sf-4r", 
    "_files": [
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        "size": 1731419666, 
        "key": "paper_STO.tar.gz", 
        "description": "The compressed file contains the jupyter notebooks/python scripts, and the folders with the data used in the notebooks to produce the plots found in the publication.", 
        "checksum": "md5:2960e42a952f49d2e547eb965cfdfe42"
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        "size": 3017, 
        "key": "README.txt", 
        "description": "The README file contains information on the notebooks and data stored in the archive.", 
        "checksum": "md5:5aeee139e4dff2933a25cdac1d22f4bd"
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    ]
  }, 
  "id": "428", 
  "updated": "2020-06-22T09:12:55.422255+00:00", 
  "revision": 4
}