First-Principles Study of Atomic and Electronic Structure of Ba/Si(111)(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)
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概要
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We report pseudopotential density-functional calculations of the "3×1" phase of the Ba/Si(111) surface. To resolve the coverage issue of the Ba/Si(111) surface, we investigate various structural models with two Ba coverages: 1/3 ML and 1/6 ML. Based on the comparison of the simulated STM images for two coverages and the experimental images, it is found that the "3×1" phase has 1/6 ML Ba and a 3×2 structure with the honeycomb chain-channel Si reconstruction. The substrate reconstruction is quite similar to the Si(111)-3×1 surface induced by 1/3 ML alkali-metals. The experimental semiconducting band gap is well reproduced by the LDA band structure.
- 社団法人日本物理学会の論文
- 2002-11-15
著者
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Koo Ja-yong
Materials Evaluation Center Korea Research Institute Of Standards And Science
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Hong S
Sungkyunkwan Univ. Suwon Kor
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HONG Suklyun
Department of Physics, Sejong University
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KIM Hanchul
Materials Evaluation Center, Korea Research Institute of Standards and Science
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LEE Geunseop
Materials Evaluation Center, Korea Research Institute of Standards and Science
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YI Hongsuk
Supercomputing Center, KISTI
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Lee Geunseop
Materials Evaluation Center Korea Research Institute Of Standards And Science
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Hong Suklyun
Department Of Physics Sejong University:center For Nanotubes And Nanostructured Composites. Sungkyun
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Yi Hongsuk
Supercomputing Center Kisti
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Kim H
Materials Evaluation Center Korea Research Institute Of Standards And Science
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Hong Suklyun
Department of Physics and Institute of Fundamental Physics, Sejong University, Seoul 143-747, Korea
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