Published October 17, 2024 | Version v2
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Isotope-dependent site occupation of hydrogen in epitaxial titanium hydride nanofilms

  • 1. Institute of Industrial Science, The University of Tokyo, Komaba, Meguro, Tokyo 153-8505, Japan
  • 2. Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki 305- 8573, Japan
  • 3. School of Materials and Chemical Technology, Tokyo Institute of Technology, Ookayama, Meguro, Tokyo 152-8552, Japan
  • 4. Department of Chemistry, The University of Tokyo, Hongo, Bunkyo, Tokyo 113-0033, Japan
  • 5. Center for Spintronics Research Network, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-8531, Japan
  • 6. Department of Precision Engineering, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan
  • 7. Advanced Science Research Center, Japan Atomic Energy Agency (JAEA), Shirakata, Tokai, Ibaraki 319-1195, Japan

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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.

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References

Journal reference
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)