Atomic Structure Based on a Relativistic Current- and Spin-Density Functional Theory

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A new single-particle equation of the Kohn-Sham-Dirac type is derived from a relativistic current- and spin-density functional theory ( RCSDFT ), and is here applied to the calculations of the atomic structures of the rare-earth elements. Both the relativistic effects and the magnetic effects are taken into account on an equal footing, and the numerical calculation is carried out by modifying the method of Cortona et al. Because of the presence of the effective magnetic field, the degeneracies in all orbits are completely resolved like the Zeeman splittings. Total spin and orbital angular momenta over all the occupied states are shown to agree reasonably well with Hund's rules for the rare-earth ions.

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, 190-192, 1998 

    The Japan Society of High Pressure Science and Technology

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各種コード

  • NII論文ID(NAID)
    10002689321
  • 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
    4493876
  • 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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