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Density functional calculations for structures and energetics of atomic steps and their implication for surface morphology on Si-face SiC polar surfaces
http://hdl.handle.net/2237/00032649
http://hdl.handle.net/2237/00032649a5411f17-2652-49c2-baae-d888fc1b08ef
名前 / ファイル | ライセンス | アクション |
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PhysRevB101_195307 (3.5 MB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2020-09-17 | |||||
タイトル | ||||||
タイトル | Density functional calculations for structures and energetics of atomic steps and their implication for surface morphology on Si-face SiC polar surfaces | |||||
言語 | en | |||||
著者 |
Seino, Kaori
× Seino, Kaori× Oshiyama, Atsushi |
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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 | © 2020 American Physical Society | |||||
抄録 | ||||||
内容記述 | We perform large-scale density-functional calculations using the real-space finite-difference scheme endorsed by the Gordon Bell prize in 2011 that reveal detailed atomic and electronic structures of atomic steps on silicon carbide (SiC) polar surfaces for the first time. The accurate structural optimization elucidates characteristic atomic reconstruction among the upper and lower edge atoms, which is peculiar to compound semiconductors having both covalent and ionic nature. The calculated formation energies of all the possible atomic steps lead us to unequivocally identify the abundant atomic steps on the Si-face SiC polar surfaces. The energetics thus obtained for the atomic steps provides a natural and persuasive microscopic reason for the difference in the step morphology observed experimentally, i.e., the meandering and straight step edges depending on the inclined direction on the polar vicinal SiC surfaces. Electron states caused by those atomic steps are also calculated, which assists in the identification of the atomic steps by future experiments. | |||||
言語 | en | |||||
内容記述タイプ | Abstract | |||||
出版者 | ||||||
言語 | en | |||||
出版者 | American Physical Society | |||||
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 | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.1103/PhysRevB.101.195307 | |||||
ISSN(print) | ||||||
収録物識別子タイプ | PISSN | |||||
収録物識別子 | 2469-9950 | |||||
書誌情報 |
en : Physical Review B 巻 101, 号 19, p. 195307, 発行日 2020-05 |
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著者版フラグ | ||||||
値 | publisher |