Can Corrugated Si-Planes of CaSi_2 Flatten under High Pressure?

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Stability and structural transformation under high pressure are investigated for polymorphs of calcium di-silicide (CaSi<SUB>2</SUB>) theoretically. Using LDA calculalculaaaaation we can show that sp<SUP>2</SUP>-bonded structures are stabilized at high pressure against popular trigonal structure with sp<SUP>3</SUP>-bonded corrugated Si-planes. Our result suggests that even AlB<SUB>2</SUB> structure with flat honeycomb Si-planes, which has not been found for CaSi<SUB>2</SUB> experimentally, could be obtained under high pressure at low temperature. Characteristics of structural transformation of CaSi<SUB>2</SUB> is discussed in comparison with the graphite-diamond transformation in which sp<SUP>3</SUP> bonding is selected at 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, 193-195, 1998 

    The Japan Society of High Pressure Science and Technology

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各種コード

  • NII論文ID(NAID)
    10002689328
  • 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
    4493877
  • 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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