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https://hdl.handle.net/20.500.14094/0100476414
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2024-03-29
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0100476414 (fulltext)
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メタデータID
0100476414
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open access
出版タイプ
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タイトル
Density functional study of twisted graphene L10-FePd heterogeneous interface
著者
Uemoto, Mitsuharu ; Adachi, Hayato ; Naganuma,Hiroshi ; Ono, Tomoya
著者ID
A2597
研究者ID
1000090748500
KUID
https://kuid-rm-web.ofc.kobe-u.ac.jp/profile/ja.2df18110a47e75cf520e17560c007669.html
著者名
Uemoto, Mitsuharu
植本, 光治
ウエモト, ミツハル
所属機関名
工学研究科
著者名
Adachi, Hayato
著者名
Naganuma,Hiroshi
著者ID
A2483
研究者ID
1000080335372
KUID
https://kuid-rm-web.ofc.kobe-u.ac.jp/profile/ja.2fb9e5af66dba664520e17560c007669.html
著者名
Ono, Tomoya
小野, 倫也
オノ, トモヤ
所属機関名
工学研究科
収録物名
Journal of Applied Physics
巻(号)
132(9)
ページ
095301
出版者
AIP Publishing
刊行日
2022-09-07
公開日
2023-10-01
抄録
Graphene on [Math Processing Error]-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this work, we report on the density functional study of its atomic-scale configurations, electronic and magnetic properties, and adsorption mechanism, which have not been well understood in previous experimental studies. We propose various atomic-scale models, including simple nontwisted and low-strain twisted interfaces, and analyze their energetical stability by performing structural optimizations using the van der Waals interactions of both DFT-D2 and optB86b-vdW functionals. The binding energy of the most stable structure reached [Math Processing Error] eV/atom for DFT-D2 ([Math Processing Error] eV/atom for optB86b-vdW). The calculated FePd-graphene spacing distance was approximately 2 Å, which successfully reproduced the experimental value. We also find out characteristic behaviors: the modulation of [Math Processing Error]-bands, the suppression of the site-dependence of adsorption energy, and the rise of moiré-like corrugated buckling. In addition, our atomic structure is expected to help build low-cost computational models for investigating the physical properties of [Math Processing Error] alloys/two-dimensional interfaces.
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工学研究科
学術雑誌論文
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© 2022 Author(s). Published under an exclusive license by AIP Publishing.
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Journal of Applied Physics 132, 095301 (2022) and may be found at at https://doi.org/10.1063/5.0101703
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資源タイプ
journal article
言語
English (英語)
ISSN
0021-8979
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eISSN
1089-7550
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関連情報
DOI
https://doi.org/10.1063/5.0101703
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