Band Calculation for Ce-Compounds on the basis of Dynamical Mean Field Theory
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- Sakai Osamu
- Department of Physics, Tokyo Metropolitan University
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- Shimizu Yukihiro
- Department of Applied Physics, Tohoku University
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- Kaneta Yasunori
- Department of Quantum Engineering and System Science, The University of Tokyo
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The band calculation scheme for f electron compounds is developed on the basis of the dynamical mean field theory (DMFT) and the LMTO method. The auxiliary impurity problem is solved by a method named as NCAf2v’, which includes the correct exchange process of the f1→f2 virtual excitation as the vertex correction to the non-crossing approximation (NCA) for the f1→f0 fluctuation. This method leads to the correct magnitude of the Kondo temperature, TK, and makes it possible to carry out quantitative DMFT calculation including the crystalline field (CF) and the spin–orbit (SO) splitting of the self-energy. The magnetic excitation spectra are also calculated to estimate TK. It is applied to Ce metal and CeSb at T=300 K as the first step. In Ce metal, the hybridization intensity (HI) just below the Fermi energy is reduced in the DMFT band. The photo-emission spectra (PES) have a conspicuous SO side peak, similar to that of experiments. TK is estimated to be about 70 K in γ-Ce, while to be about 1700 K in α-Ce. In CeSb, the double-peak-like structure of PES is reproduced. The HI is enhanced just at the Fermi energy in the DMFT band of CeSb. Therefore, TK∼60 K, which is comparable to but slightly larger than the experimental value, is obtained.
収録刊行物
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- Journal of the Physical Society of Japan
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Journal of the Physical Society of Japan 74 (9), 2517-2529, 2005
一般社団法人 日本物理学会
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詳細情報 詳細情報について
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- CRID
- 1390282679164927104
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- NII論文ID
- 110002245739
- 210000105642
- 130004539426
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- NII書誌ID
- AA00704814
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- BIBCODE
- 2005JPSJ...74.2517S
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- ISSN
- 13474073
- 00319015
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- NDL書誌ID
- 7439544
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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
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- 使用不可