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

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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Ozawa, Takahiro</dc:creator>
  <dc:creator>Sugisawa, Yuki</dc:creator>
  <dc:creator>Komatsu, Yuya</dc:creator>
  <dc:creator>Shimizu, Ryota</dc:creator>
  <dc:creator>Hitosugi, Taro</dc:creator>
  <dc:creator>Sekiba, Daiichiro</dc:creator>
  <dc:creator>Yamauchi, Kunihiko</dc:creator>
  <dc:creator>Hamada, Ikutaro</dc:creator>
  <dc:creator>Fukutani, Katsuyuki</dc:creator>
  <dc:date>2024-10-17</dc:date>
  <dc: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.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2024.168</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:je-ev</dc:identifier>
  <dc:identifier>mcid:2024.168</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2415</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>hydrogen</dc:subject>
  <dc:subject>TiH2</dc:subject>
  <dc:subject>DFT</dc:subject>
  <dc:title>Isotope-dependent site occupation of hydrogen in epitaxial titanium hydride nanofilms</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>