2026-06-03T02:47:40Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:2415 2024-10-17T12:05:21Z openaire_data community-mcarchive

Ozawa, Takahiro Sugisawa, Yuki Komatsu, Yuya Shimizu, Ryota Hitosugi, Taro Sekiba, Daiichiro Yamauchi, Kunihiko Hamada, Ikutaro Fukutani, Katsuyuki Ozawa, Takahiro Sugisawa, Yuki Komatsu, Yuya Shimizu, Ryota Hitosugi, Taro Sekiba, Daiichiro Yamauchi, Kunihiko Hamada, Ikutaro Fukutani, Katsuyuki 2024-10-17 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. text/markdown application/zip application/zip application/zip application/zip application/zip text/plain chemical/x-cif chemical/x-cif https://doi.org/10.24435/materialscloud:je-ev oai:materialscloud.org:2415 mcid:2024.168 eng Materials Cloud https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:cw-dj info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode hydrogen TiH2 DFT Isotope-dependent site occupation of hydrogen in epitaxial titanium hydride nanofilms info:eu-repo/semantics/other