Physical properties of α-Fe upon the introduction of H, He, C, and N

Sakuraya, Seiji; Takahashi, Keisuke; Wang, Shuai et al.

Solid State Communications, 2014, 195, 70-73

Permalink : https://hdl.handle.net/2115/57439

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アクセス権	open access
URI	https://hdl.handle.net/2115/57439
タイトル	Physical properties of α-Fe upon the introduction of H, He, C, and N
著者	Sakuraya, Seiji ; Takahashi, Keisuke ; Wang, Shuai ; Hashimoto, Naoyuki ; Ohnuki, Somei
著者名 Sakuraya, Seiji
著者名 Takahashi, Keisuke
著者名 Wang, Shuai
著者名 Hashimoto, Naoyuki
e-Rad_Researcher 10142697 著者名 Ohnuki, Somei
言語	英語
キーワード	BCC Fe
	Density functional theory
	Magnetism
	Hydrogen
発行日	2014-10
出版者	Elsevier
収録物名	Solid State Communications
巻(号)	195
ページ	70-73
抄録	The effects of impurities of H, He, C, and N in α-Fe are investigated in terms of electronic structures using the density functional theory. Calculations reveal that H and He are stable at the T-site while C and N are stable at the O-site within α-Fe. The local strain field by H, He, C, and N in α-Fe causes structural elongation. Furthermore, the decrease of magnetic moment of Fe upon the introduction of C and N is found where the charge transfer is responsible. H, He, C, and N affect the electronic structure of α-Fe and change the fundamental physical properties of α-Fe.
資源タイプ	学術雑誌論文
出版タイプ	Accepted Manuscript
PISSN	0038-1098
関連情報 (isVersionOf)	出版社版DOI https://doi.org/10.1016/j.ssc.2014.07.008