Structural and Electronic Properties of Liquid Arsenic Sulfide at High Temperatures: Ab Initio Molecular-Dynamics Simulations

• Shimojo Fuyuki

  Department of Physics, Kumamoto University

• Hoshino Kozo

  Faculty of Integrated Arts and Sciences, Hiroshima University

• Zempo Y.

  Sumitomo Chemical

Bibliographic Information

Other Title

• Structural and Electronic Properties of Liquid Arsenic Sulfide at High Temperatures:<i>Ab Initio</i>Molecular-Dynamics Simulations

Abstract

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.

Journal

• Journal of the Physical Society of Japan

  Journal of the Physical Society of Japan 74 (2), 621-625, 2005

  THE PHYSICAL SOCIETY OF JAPAN

Keywords

• liquid
• arsenic
• sulfide
• chalcogenide
• structure
• electronic states
• pseudopotential
• density functional theory
• simulation

Details

• CRID: 1390282679164587392
• NII Article ID: 110001979422
• NII Article ID: 210000105861
• NII Article ID: 130004539148
• NII Book ID: AA00704814
• DOI: 10.1143/jpsj.74.621
• BIBCODE: 2005JPSJ...74..621S
• ISSN: 13474073
• ISSN: 00319015
• NDL BIB ID: 7251438
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I7251438
• Web Site: http://journals.jps.jp/doi/pdf/10.1143/JPSJ.74.621
• Text Lang: en
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed