Hydrogen-induced insulating state accompanied by inter-layer charge ordering in SmNiO₃

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{
  "revision": 11, 
  "id": "1772", 
  "created": "2023-05-25T08:17:01.787729+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:4w-qm", 
    "status": "published", 
    "title": "Hydrogen-induced insulating state accompanied by inter-layer charge ordering in SmNiO\u2083", 
    "mcid": "2023.83", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Atomic structures of hydrogen-doped SmNiO3 in VASP structural format (*.vasp)", 
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      {
        "description": "VASP input/output files for HSE calculation for 4H structure with Wannier interpolation by using Wannier90 code", 
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      {
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    "owner": 1036, 
    "_oai": {
      "id": "oai:materialscloud.org:1772"
    }, 
    "keywords": [
      "SmNiO3", 
      "DFT", 
      "hydrogen doping"
    ], 
    "conceptrecid": "1771", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "doi": "https://doi.org/10.48550/arXiv.2210.07656", 
        "citation": "K. Yamauchi and I. Hamada, arXiv:2210.07656 [cond-mat.str-el]; submitted for publication."
      }
    ], 
    "publication_date": "May 30, 2023, 15:35:52", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1772", 
    "description": "The effect of hydrogen doping on the crystal structure and the electronic state in SmNiO\u2083 is investigated by means of density-functional theory with a combinatorial structure-generation approach. While 100% of hydrogen doping per Ni atom has been supposed to be responsible for the experimentally observed insulating phase, we found that 50% of hydrogen doping results in an outstandingly stable atomic structure showing the insulating property. The stable crystal structure shows the peculiar layered pattern of charge disproportionation of Ni\u00b2\u207a and Ni\u00b3\u207a valences together with the strong Jahn-Teller distortion that causes the e<sub>g</sub> orbital state splitting and opens the band gap.", 
    "version": 1, 
    "contributors": [
      {
        "email": "yamauchi.kunihiko.es@osaka-u.ac.jp", 
        "affiliations": [
          "Department of Precision Engineering, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan"
        ], 
        "familyname": "Yamauchi", 
        "givennames": "Kunihiko"
      }, 
      {
        "affiliations": [
          "Department of Precision Engineering, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan"
        ], 
        "familyname": "Hamada", 
        "givennames": "Ikutaro"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2023-05-30T13:35:52.037890+00:00"
}