Can Corrugated Si-Planes of CaSi2 Flatten under High Pressure?

• Kusakabe Koichi

  Institute for Solid State Physics, University of Tokyo

• Tateyama Yoshitaka

  Institute for Solid State Physics, University of Tokyo

• Ogitsu Tadashi

  Institute for Solid State Physics, University of Tokyo

• Tsuneyuki Shinji

  Institute for Solid State Physics, University of Tokyo

Bibliographic Information

Other Title

• Can Corrugated Si Planes of CaSi2 Flatt

Abstract

Stability and structural transformation under high pressure are investigated for polymorphs of calcium di-silicide (CaSi₂) theoretically. Using LDA calculalculaaaaation we can show that sp²-bonded structures are stabilized at high pressure against popular trigonal structure with sp³-bonded corrugated Si-planes. Our result suggests that even AlB₂ structure with flat honeycomb Si-planes, which has not been found for CaSi₂ experimentally, could be obtained under high pressure at low temperature. Characteristics of structural transformation of CaSi₂ is discussed in comparison with the graphite-diamond transformation in which sp³ bonding is selected at high pressure.

Journal

• The Review of High Pressure Science and Technology

  The Review of High Pressure Science and Technology 7 193-195, 1998

  The Japan Society of High Pressure Science and Technology

Keywords

• CaSi<SUB>2</SUB>
• structural transformation
• LDA calculation
• layered material
• high pressure synthesis

Details

• CRID: 1390282679359003392
• NII Article ID: 10002689328
• NII Book ID: AN10452913
• DOI: 10.4131/jshpreview.7.193
• ISSN: 13481940
• ISSN: 0917639X
• NDL BIB ID: 4493877
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I4493877
• Text Lang: en
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed