English  |  正體中文  |  简体中文  |  全文筆數/總筆數 : 63246/95943 (66%)
造訪人次 : 4845231      線上人數 : 286
RC Version 7.0 © Powered By DSPACE, MIT. Enhanced by NTU Library & TKU Library IR team.
搜尋範圍 查詢小技巧:
  • 您可在西文檢索詞彙前後加上"雙引號",以獲取較精準的檢索結果
  • 若欲以作者姓名搜尋,建議至進階搜尋限定作者欄位,可獲得較完整資料
  • 進階搜尋
    請使用永久網址來引用或連結此文件: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/107890

    題名: Pressure-induced polymorphism in CuCl: An ab initio study
    作者: Hseuh, H-C.;Maclean, J. R.;Guo, G. Y.;Lee, M-H.;Clark, S. J.;Ackland, G. J.;Crain, J.
    日期: 1995-06-15
    上傳時間: 2016-10-13 02:10:28 (UTC+8)
    出版者: American Physical Society
    摘要: We report the results of pseudopotential and full-potential linear augmented-plane-wave (FP-LAPW) calculations on high-pressure phase of copper chloride. It is found that nonlocal ionic pseudopotentials accuracy describe the bonding in these strongly hybridized compounds over a wide range of densities. Successive transitions from CuCl-II (zinc-blende) to CuCl-IV (binary analogue of the metastable BC8 structure found in Si and Ge) and then to CuCl-V (rocksalt) are predicted by both ab initio methods. Both these transitions have been observed in recent neutron power diffraction experiments. The structural properties and electronic energy band structure of zinc blende and NaCl structure CuCl as determined by the psseudopotential and FP-LAPW methods are compared and the band structure of CuCl-IV is reported.
    關聯: Phys. Rev. B 51(18), pp.12216-12222
    DOI: 10.1103/PhysRevB.51.12216
    顯示於類別:[物理學系暨研究所] 期刊論文


    檔案 描述 大小格式瀏覽次數
    Pressure-induced polymorphism in CuCl An ab initio study.pdf425KbAdobe PDF1檢視/開啟



    DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library & TKU Library IR teams. Copyright ©   - 回饋