Structural and Electronic Properties of Liquid Arsenic Sulfide at High Temperatures:<i>Ab Initio</i>Molecular-Dynamics Simulations
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- Shimojo Fuyuki
- Department of Physics, Kumamoto University
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- Hoshino Kozo
- Faculty of Integrated Arts and Sciences, Hiroshima University
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- Zempo Y.
- Sumitomo Chemical
書誌事項
- タイトル別名
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- Structural and Electronic Properties of Liquid Arsenic Sulfide at High Temperatures: Ab Initio Molecular-Dynamics Simulations
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The temperature dependences of the structural and electronic properties of liquid As2S3 are investigated by means of ab initio molecular-dynamics simulations. It is shown that the three-dimensional network structure is transformed into a two-fold chain-like structure with increasing temperature, as was seen in the liquid As2Se3. We discuss the microscopic mechanism of the charge transfer from sulfur to arsenic atoms accompanied with the semiconductor–metal transition in these liquid mixtures.
収録刊行物
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- Ｊｏｕｒｎａｌ ｏｆ ｔｈｅ Ｐｈｙｓｉｃａｌ Ｓｏｃｉｅｔｙ ｏｆ Ｊａｐａｎ
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Ｊｏｕｒｎａｌ ｏｆ ｔｈｅ Ｐｈｙｓｉｃａｌ Ｓｏｃｉｅｔｙ ｏｆ Ｊａｐａｎ 74 (2), 621-625, 2005
一般社団法人 日本物理学会
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詳細情報 詳細情報について
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- CRID
- 1390282679164587392
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- NII論文ID
- 110001979422
- 210000105861
- 130004539148
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- NII書誌ID
- AA00704814
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- BIBCODE
- 2005JPSJ...74..621S
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- ISSN
- 13474073
- 00319015
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- NDL書誌ID
- 7251438
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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
- Crossref
- CiNii Articles
- KAKEN
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- 抄録ライセンスフラグ
- 使用不可
