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Density functional study for crystalline structures and electronic properties of Si1− x Sn x binary alloys
http://hdl.handle.net/2237/25278
http://hdl.handle.net/2237/25278dd9b784b-a627-4d79-a485-610013f4b5be
名前 / ファイル | ライセンス | アクション |
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JJAP_Nagae_ynagae_JJAP.pdf ファイル公開:2017/08/01 (718.6 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2016-12-21 | |||||
タイトル | ||||||
タイトル | Density functional study for crystalline structures and electronic properties of Si1− x Sn x binary alloys | |||||
言語 | en | |||||
著者 |
Nagae, Yuki
× Nagae, Yuki× Kurosawa, Masashi× Shibayama, Shigehisa× Araidai, Masaaki× Sakashita, Mitsuo× Nakatsuka, Osamu× Shiraishi, Kenji× Zaima, Shigeaki |
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アクセス権 | ||||||
アクセス権 | open access | |||||
アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
権利 | ||||||
言語 | en | |||||
権利情報 | © 2016 The Japan Society of Applied Physics | |||||
抄録 | ||||||
内容記述 | We have carried out density functional theory (DFT) calculation for Si1− x Sn x alloy and investigated the effect of the displacement of Si and Sn atoms with strain relaxation on the lattice constant and E– k dispersion. We calculated the formation probabilities for all atomic configurations of Si1− x Sn x according to the Boltzmann distribution. The average lattice constant and E– k dispersion were weighted by the formation probability of each configuration of Si1− x Sn x . We estimated the displacement of Si and Sn atoms from the initial tetrahedral site in the Si1− x Sn x unit cell considering structural relaxation under hydrostatic pressure, and we found that the breaking of the degenerated electronic levels of the valence band edge could be caused by the breaking of the tetrahedral symmetry. We also calculated the E– k dispersion of the Si1− x Sn x alloy by the DFT+U method and found that a Sn content above 50% would be required for the indirect–direct transition. | |||||
言語 | en | |||||
内容記述タイプ | Abstract | |||||
出版者 | ||||||
言語 | en | |||||
出版者 | IOP publishing | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプresource | http://purl.org/coar/resource_type/c_6501 | |||||
タイプ | journal article | |||||
出版タイプ | ||||||
出版タイプ | AM | |||||
出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.7567/JJAP.55.08PE04 | |||||
ISSN | ||||||
収録物識別子タイプ | PISSN | |||||
収録物識別子 | 0021-4922 | |||||
書誌情報 |
en : Japanese Journal of Applied Physics 巻 55, 号 8S2, p. 08PE04-08PE04, 発行日 2016-08 |
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著者版フラグ | ||||||
値 | author | |||||
URI | ||||||
識別子 | http://dx.doi.org/10.7567/JJAP.55.08PE04 | |||||
識別子タイプ | DOI | |||||
URI | ||||||
識別子 | http://hdl.handle.net/2237/25278 | |||||
識別子タイプ | HDL |