Isotope-dependent site occupation of hydrogen in epitaxial titanium hydride nanofilms

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{
  "updated": "2024-10-17T10:05:21.097088+00:00", 
  "id": "2376", 
  "metadata": {
    "publication_date": "Oct 17, 2024, 10:13:39", 
    "edited_by": 576, 
    "doi": "10.24435/materialscloud:gf-6v", 
    "references": [
      {
        "citation": "T. Ozawa, Y. Sugisawa, Y. Komatsu, R. Shimizu, T. Hitosugi, D. Sekiba, K. Yamauchi, I. Hamada, K. Fukutani, Isotope-dependent site occupation of hydrogen in epitaxial titanium hydride nanofilms (submitted)", 
        "type": "Journal reference"
      }
    ], 
    "description": "Identification of the hydrogen lattice location in crystals is key to understanding and controlling hydrogen-induced properties. Combining nuclear reaction analysis with the ion channeling technique, we experimentally determined the locations of H and D in epitaxial nanofilms of titanium hydrides. It was found that 11 at.% of H are located at the octahedral site with the remaining H atoms in the tetrahedral site. Density functional theory calculations revealed that the structures with the partial octahedral site occupation are stabilized by the Fermi level shift and Jahn-Teller effect induced by hydrogen. In contrast, D was found to solely occupy the tetrahedral site owing to the mass effect on the zero-point vibrational energy. These findings suggest that site occupation of hydrogen can be controlled by changing the isotope mixture ratio, which leads to promising manifestation of novel hydrogen-related phenomena.", 
    "contributors": [
      {
        "email": "t-ozawa@iis.u-tokyo.ac.jp", 
        "affiliations": [
          "Institute of Industrial Science, The University of Tokyo, Komaba, Meguro, Tokyo 153-8505,\nJapan"
        ], 
        "givennames": "Takahiro", 
        "familyname": "Ozawa"
      }, 
      {
        "email": "ys541205@gmail.com", 
        "affiliations": [
          "Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki 305-\n8573, Japan"
        ], 
        "givennames": "Yuki", 
        "familyname": "Sugisawa"
      }, 
      {
        "email": "komatsu.y.aj@m.titech.ac.jp", 
        "affiliations": [
          "School of Materials and Chemical Technology, Tokyo Institute of Technology, Ookayama,\nMeguro, Tokyo 152-8552, Japan"
        ], 
        "givennames": "Yuya", 
        "familyname": "Komatsu"
      }, 
      {
        "email": "shimizu-ryota@g.ecc.u-tokyo.ac.jp", 
        "affiliations": [
          "School of Materials and Chemical Technology, Tokyo Institute of Technology, Ookayama,\nMeguro, Tokyo 152-8552, Japan", 
          "Department of Chemistry, The University of Tokyo, Hongo, Bunkyo, Tokyo 113-0033, Japan"
        ], 
        "givennames": "Ryota", 
        "familyname": "Shimizu"
      }, 
      {
        "email": "hitosugi@g.ecc.u-tokyo.ac.jp", 
        "affiliations": [
          "School of Materials and Chemical Technology, Tokyo Institute of Technology, Ookayama,\nMeguro, Tokyo 152-8552, Japan", 
          "Department of Chemistry, The University of Tokyo, Hongo, Bunkyo, Tokyo 113-0033, Japan"
        ], 
        "givennames": "Taro", 
        "familyname": "Hitosugi"
      }, 
      {
        "email": "sekiba@tac.tsukuba.ac.jp", 
        "affiliations": [
          "Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki 305-\n8573, Japan"
        ], 
        "givennames": "Daiichiro", 
        "familyname": "Sekiba"
      }, 
      {
        "email": "yamauchi.kunihiko.es@osaka-u.ac.jp", 
        "affiliations": [
          "Center for Spintronics Research Network, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-8531, Japan"
        ], 
        "givennames": "Kunihiko", 
        "familyname": "Yamauchi"
      }, 
      {
        "email": "ihamada@prec.eng.osaka-u.ac.jp", 
        "affiliations": [
          "Department of Precision Engineering, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan"
        ], 
        "givennames": "Ikutaro", 
        "familyname": "Hamada"
      }, 
      {
        "email": "fukutani@iis.u-tokyo.ac.jp", 
        "affiliations": [
          "Institute of Industrial Science, The University of Tokyo, Komaba, Meguro, Tokyo 153-8505,\nJapan", 
          "Advanced Science Research Center, Japan Atomic Energy Agency (JAEA), Shirakata, Tokai,\nIbaraki 319-1195, Japan"
        ], 
        "givennames": "Katsuyuki", 
        "familyname": "Fukutani"
      }
    ], 
    "is_last": false, 
    "license_addendum": null, 
    "_files": [
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        "checksum": "md5:8077e40f2a14d65c4d2748448a69332b", 
        "size": 1246, 
        "key": "vasp_input.zip"
      }, 
      {
        "description": "Atomic structures of TiH2 with partially occupied hydrogen atoms in VASP structural format (*.vasp)", 
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      {
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      {
        "description": "General information of the data set", 
        "checksum": "md5:1a45cac87ae323ba31c88f2792a7495e", 
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        "key": "README.txt"
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    ], 
    "version": 1, 
    "id": "2376", 
    "conceptrecid": "2375", 
    "owner": 1036, 
    "license": "Creative Commons Attribution 4.0 International", 
    "mcid": "2024.167", 
    "_oai": {
      "id": "oai:materialscloud.org:2376"
    }, 
    "status": "published", 
    "title": "Isotope-dependent site occupation of hydrogen in epitaxial titanium hydride nanofilms", 
    "keywords": [
      "hydrogen", 
      "TiH2", 
      "DFT"
    ]
  }, 
  "revision": 7, 
  "created": "2024-10-02T15:03:52.081260+00:00"
}