Ab-initio Study on the Phase Transition of MnO and FeO under High Pressure

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著者

    • Fang Z. FANG Z.
    • Joint Research Center for Atom Technology, Angstrom Technology Partnership
    • Terakura K. TERAKURA K.
    • Joint Research Center for Atom Technology, National Institute for advance Interdisciplinary Research
    • SOLOVYEV I.
    • Joint Research Center for Atom Technology, Angstrom Technology Partnership
    • MORIKAWA Y.
    • Joint Research Center for Atom Technology, National Institute for advance Interdisciplinary Research

抄録

The high-pressure electronic structures and the phase stability of MnO and FeO were studied with the first-principles plane-wave basis pseudopotential calculations based on generalized gradient approximation (GGA) supplemented by the LDA+U method. The present calculations account well for the properties of MnO and FeO especially in the high-pressure region. Our results predict that the high-pressure phase of MnO should take the normal NiAs (nB8) structure rather than the CsCl (B2) structure. A very unique antiferromagnetic (AF) inverse B8 (iB8) structure rather than the nB8 structure is predicted as the high-pressure phase of FeO. Moreover, this AF iB8 structure with the stoichiometric composition should be a band insulator even under high-pressure.

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, 166-168, 1998

    The Japan Society of High Pressure Science and Technology

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各種コード

  • NII論文ID(NAID)
    10002689213
  • 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
    4493870
  • 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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