Relativistic Calculations of Complete $4 f^{n}$ Energy Level Schemes of Free Trivalent Rare-Earth Ions

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概要

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• A recently developed computer package for a fully relativistic first-principles many-electron method based on a numerical solution of the Dirac equation is consistently applied to the calculations of the $4 f^{n}$ energy level scheme of trivalent rare-earth ions in a free state. The overestimation of the energy levels obtained (which is a common feature of configuration interaction calculations of multiplet energies) is thoroughly dealt with in order to improve the correspondence between calculated and observed energy levels. As a result, the ion-dependent scaling factor is introduced, which significantly increases the accuracy of the calculations for rare-earth ions both in a free state and in a crystal.

• 2005-10-15

著者

• Brik Mikhail

  Fukui Institute For Fundamental Chemistry Kyoto University

• OGASAWARA Kazuyoshi

  School of Science and Technology, Kwansei Gakuin University

• Watanabe Shinta

  School Of Science And Technology Kwansei Gakuin University

• Watanabe Shinta

  School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo 669-1337, Japan

• Ishii Takugo

  School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo 669-1337, Japan

• Ogasawara Kazuyoshi

  School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo 669-1337, Japan

• Brik Mikhail

  Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihiraki-cho, Sakyo-ku, Kyoto 606-8103, Japan

関連論文

• Energy Level Structure of LiYF_4 : Dy^ : Crystal Field Analysis
• Calculations of Complete 4f^n and 4f^5d^1 Energy Level Schemes of Free Trivalent Rare-Earth Ions
• First Principles Calculation of Fe L_-edge X-ray Absorption Near Edge Structures of Iron Oxides
• Relativistic Calculations of Complete $4 f^{n}$ Energy Level Schemes of Free Trivalent Rare-Earth Ions

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