Atomic Structure Based on a Relativistic Current- and Spin-Density Functional Theory.
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- Higuchi M.
- Graduate School of Science, Tohoku University
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- Onuki Y.
- Department of Physics, Faculty of Science, Osaka University
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- Hasegawa A.
- Department of Physics, Faculty of Science, Niigata University
書誌事項
- タイトル別名
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- Atomic Structure Based on a Relativisti
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抄録
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
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- 高圧力の科学と技術
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高圧力の科学と技術 7 190-192, 1998
日本高圧力学会
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キーワード
詳細情報
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- CRID
- 1390001204382296448
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- NII論文ID
- 10002689321
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- NII書誌ID
- AN10452913
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- ISSN
- 13481940
- 0917639X
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- NDL書誌ID
- 4493876
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可