Takahiro Ozawa^1*, Yuki Sugisawa^2*, Yuya Komatsu^3*, Ryota Shimizu^3,4*, Taro Hitosugi^3,4*, Daiichiro Sekiba^2*, Kunihiko Yamauchi^5*, Ikutaro Hamada^6*, Katsuyuki Fukutani^1,7*

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

* Corresponding authors emails: t-ozawa@iis.u-tokyo.ac.jp, ys541205@gmail.com, komatsu.y.aj@m.titech.ac.jp, shimizu-ryota@g.ecc.u-tokyo.ac.jp, hitosugi@g.ecc.u-tokyo.ac.jp, sekiba@tac.tsukuba.ac.jp, yamauchi.kunihiko.es@osaka-u.ac.jp, ihamada@prec.eng.osaka-u.ac.jp, fukutani@iis.u-tokyo.ac.jp

DOI10.24435/materialscloud:je-ev [version v2]

Publication date: Oct 17, 2024

How to cite this record

Takahiro Ozawa, Yuki Sugisawa, Yuya Komatsu, Ryota Shimizu, Taro Hitosugi, Daiichiro Sekiba, Kunihiko Yamauchi, Ikutaro Hamada, Katsuyuki Fukutani, Isotope-dependent site occupation of hydrogen in epitaxial titanium hydride nanofilms, Materials Cloud Archive 2024.168 (2024), https://doi.org/10.24435/materialscloud:je-ev

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.

Materials Cloud sections using this data

Files

File name	Size	Description
vasp_input.zip MD5md5:8077e40f2a14d65c4d2748448a69332b	1.2 KiB	VASP input files (INCAR and KPOINTS)
vasp_structure.zip MD5md5:aae951938caeec93484186982aadfee1	304.4 KiB	Atomic structures of TiH2 with partially occupied hydrogen atoms in VASP structural format (*.vasp)
vasp_output.zip MD5md5:1b7f08b3171bb645e0315cd949a2848a	2.2 KiB	Calculated total energy (eV)
phonopy_11T1O_00098.zip MD5md5:2511502ae373114f5fd49de74629d70e	7.8 KiB	Phonopy input and output files for 11T1O structure
phonopy_12T_0032.zip MD5md5:03d946e5ab31e85298299f55f5f3e93c	6.8 KiB	Phonopy input and output files for 12T structure
README.txt MD5md5:1a45cac87ae323ba31c88f2792a7495e	1.1 KiB	General information of the data set
supercell_input_11T1O.cif MD5md5:b19b35fdbe15a65ff97378e6eaca15df	1.7 KiB	Supercell input for 11T1O structure
supercell_input_12T.cif MD5md5:22a47d5b93f44f7af613dd4372f3bd14	1.7 KiB	Supercell input for 12T structure

License

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Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

hydrogen TiH2 DFT