The Electronic Structure and Atomic Configuration of Hydrogen in Silicon

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概要

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• The atomic configurations and the electronic structures ccf the isolated hydrogenand the hydrogen-boron complex in crystalline silicon are determined using a norm-conserving pseudopotential and the supercell method within the local-density approximation. It is found that the isolated hydrogen i:; stable at the anti-bonding site. Onthe other hand, the bond-center site model has been founcl to be favorable for thehydrogen-boron complex. The site assignment of the muonium is also discussed onthe basis of the calculated electronic structure. Moreover, it is found that themechanism of the hydrogen passivation should be understood in terms of the three-centered bond rather than the classical two-centered bond rnodel.[hydrogen in silicon, hydrogen and boron complex, anomalous muonium, lj hydrogen passivation, electronic structure, theoryl

• 1989-05-15

著者

• SASAKI Taizo

  National Research Institute for Metals

• Katayama-yoshida Hiroshi

  Department Of Computational Science Asahi Chemical Industry Co. Ltd.:presto Japan Science And Techno

• Katayama-yoshida Hiroshi

  Department Of Physics Faculty Of Science Tohoku University

• Katayama-Yoshida Hiroshi

  Department of Computational Nanomaterials Design, Nanoscience and Nanotechnology Center, The Institute of Scientific and Industrial Research (ISIR), Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047, Japan

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