2009 Fiscal Year Final Research Report
Investigation on the electronic structure of the actinide dioxide by the relativistic band calculation incorporating the effect of CEF potential.
| Project/Area Number |
19540372
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Condensed matter physics II
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| Research Institution | University of the Ryukyus |
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Principal Investigator |
MAEHIRA Takahiro University of the Ryukyus, 理学部, 准教授 (20372807)
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| Co-Investigator(Kenkyū-buntansha) |
HOTTA Takashi 首都大学東京, 理工学研究科, 准教授 (00262163)
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| Project Period (FY) |
2007 – 2009
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| Keywords | 二酸化アクチノイド / 相対論的バンド計算 / 結晶場 / f電子系 / 電子相関 / 磁性 / 超ウラン化合物 / j-j結合 |
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| Research Abstract |
The main purposes of this project were to study related actinide dioxide of strongly correlated electron systems, and to development the relativistic band calculation based on the effect of crystalline electric field potential. The electronic structure of AnO_2(An=U, Np, Pu, Am) is simply understood with the use of an appropriate band-structure calculation technique in a local density approximation (LDA), but in actuality, it is not so easy to reproduce correctly semiconducting behavior in the LDA. Since in the fluorite structure of actinide dioxide with cubic symmetry, Γ_7 level should be lower than Γ_8 one in the LDA approach, we do not obtain the Γ_1 singlet ground state for AnO_2, when we simply accommodate four f electrons in such a level scheme. In order to improve the situation, we proposed a new idea to consider explicitly the effect of crystalline electric field (CEF) potential in the band-structure calculation with the LDA. The relativistic band calculation program was developed by the combination of the RLAPW and the CEF method.The method was applied to actinide dioxides. Thus our strategy to study the actinide dioxide in strongly correlated electron systems is shown to be useful and has been developed.
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