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

T. Ozawa (), Y. Sugisawa, Y. Komatsu, R. Shimizu, T. Hitosugi, D. Sekiba, K. Yamauchi, I. Hamada and K. Fukutani
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T. Ozawa: The University of Tokyo
Y. Sugisawa: University of Tsukuba
Y. Komatsu: Institute of Science Tokyo
R. Shimizu: Institute of Science Tokyo
T. Hitosugi: Institute of Science Tokyo
D. Sekiba: University of Tsukuba
K. Yamauchi: Graduate School of Engineering, Osaka University
I. Hamada: Graduate School of Engineering, Osaka University
K. Fukutani: The University of Tokyo

Nature Communications, 2024, vol. 15, issue 1, 1-8

Abstract: Abstract Hydrogen, the smallest and lightest element, readily permeates a variety of materials and modulates their physical properties. Identification of the hydrogen lattice location and its amount in crystals is key to understanding and controlling the hydrogen-induced properties. Combining nuclear reaction analysis (NRA) with the ion channeling technique, we experimentally determined the locations of H and D in epitaxial nanofilms of titanium hydrides from the analysis of the two-dimensional angular mappings of NRA yields. Here we show 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.

Date: 2024
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DOI: 10.1038/s41467-024-53838-6

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