Structures and Local Electronic States of Dislocation Loop in 4H-SiC via a Linear-Scaling Tight-Binding Study
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- Hamasaki Fusanori
- Graduate School of Natural Science & Technology, Okayama University
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- Tsuruta Kenji
- Graduate School of Natural Science & Technology, Okayama University
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The atomic- and electronic-level structures of a dislocation loop and a stacking fault in 4H-SiC crystal are investigated by using large-scale tight-binding (TB) molecular-dynamics simulation. We employ a linear-scaling TB method implemented on a parallel computer in order to accelerate the 9,600-atoms calculation which is required for such a nanoscale simulation. We find that the initial configuration that involves unstable C-C networks around the dislocation loop is relaxed to a structure having six-membered rings, and that the distribution of electron populations is inhomogeneous on the loop. The local electronic density of states shows two peaks in the bulk band gap, where one of these peaks may correspond to the defect state observed in EBIC and CL experiments.
収録刊行物
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- MATERIALS TRANSACTIONS
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MATERIALS TRANSACTIONS 52 (4), 672-676, 2011
公益社団法人 日本金属学会
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詳細情報 詳細情報について
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- CRID
- 1390001204249583104
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- NII論文ID
- 10028175222
- 130004454690
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- NII書誌ID
- AA1151294X
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- ISSN
- 13475320
- 13459678
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- NDL書誌ID
- 11058285
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
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- KAKEN
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- 使用不可