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  1. F200 未来材料・システム研究所
  2. F200a 雑誌掲載論文
  3. 学術雑誌

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
a5411f17-2652-49c2-baae-d888fc1b08ef
名前 / ファイル ライセンス アクション
PhysRevB101_195307.pdf PhysRevB101_195307 (3.5 MB)
Item type 学術雑誌論文 / Journal Article(1)
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
著者 Seino, Kaori

× Seino, Kaori

WEKO 101332

Seino, Kaori

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Oshiyama, Atsushi

× Oshiyama, Atsushi

WEKO 101333

Oshiyama, Atsushi

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権利
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.
内容記述タイプ Abstract
出版者
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
DOI
関連識別子
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 ISSN
収録物識別子 2469-9950
書誌情報 Physical Review B

巻 101, 号 19, p. 195307, 発行日 2020-05
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