First-Principles Calculations of Electronic Band Structures of High Pressure Phase of Solid Oxygen

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著者

    • Otani M. OTANI M.
    • Division of Material Physics, Department of Physical Science, Graduate School of Engineering Science, Osaka University
    • Yamaguchi K. YAMAGUCHI K.
    • Division of Material Physics, Department of Physical Science, Graduate School of Engineering Science, Osaka University
    • Miyagi H. [他] MIYAGI H.
    • Division of Material Physics, Department of Physical Science, Graduate School of Engineering Science, Osaka University
    • SUZUKI N.
    • Division of Material Physics, Department of Physical Science, Graduate School of Engineering Science, Osaka University

抄録

First-principles calculations are performed for electronic structures of diatomic and monatomic phases of solid oxygen. At large volumes (low pressures) of diatomic phases an insulating antiferromagnetic state is the most stable. With decreasing the volume (increasing the pressure) the magnetic moment decreases and finally a paramagnetic metallic state becomes the most stable. The metallic state is realized by band overlapping. Finally it is shown that transition from β-Polonium to bcc structure in the monatomic phase will be hard to occur in the pressure region accessible by experiments.

収録刊行物

  • 高圧力の科学と技術 = The Review of high pressure science and technology  

    高圧力の科学と技術 = The Review of high pressure science and technology 7, 178-180, 1998 

    The Japan Society of High Pressure Science and Technology

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各種コード

  • NII論文ID(NAID)
    10002689285
  • NII書誌ID(NCID)
    AN10452913
  • 本文言語コード
    ENG
  • 資料種別
    ART
  • ISSN
    0917639X
  • NDL 記事登録ID
    4493873
  • NDL 雑誌分類
    ZP1(科学技術--化学・化学工業)
  • NDL 請求記号
    Z17-1589
  • データ提供元
    CJP書誌  NDL  J-STAGE 
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