First-Principles Study of Hydrogen Incorporation in Multivacancy in Silicon : Condensed Matter: Electronic Properties, etc.
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概要
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We report first-principles total-energy calculations which reveal microscopic structures of multivacancies in Si and their feasibility of hydrogen incorporation. We find that the hexavacancy V_6 and the decavacancy V_<10> are stable, and that the multivacancies are capable of containing hydrogen atoms depending on its chemical potential. We also find that an H_. molecule is trapped in the H-decorated multivacancy. The trapped H_2 molecule as well as the Si-H bonds exhibit peculiar vibration spectra. Recent experimental data is interpreted on the basis of the present theoretical results.
- 社団法人日本物理学会の論文
- 2001-06-15
著者
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Akiyama Toru
Institute Of Physics University Of Tsukuba
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OSHIYAMA Atsushi
Institute of Physics, University of Tsukuba
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Oshiyama A
Graduate School Of Pure And Applied Physics University Of Tsukuba:center For Computational Science U
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Oshiyama Atsushi
Institute Of Physics University Of Tsukuba
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