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Investigation on the electronic structure of the actinide dioxide by the relativistic band calculation incorporating the effect of CEF potential.

通过结合 CEF 势效应的相对论能带计算研究二氧化锕系元素的电子结构。

基本信息

批准号：
19540372
负责人：
MAEHIRA Takahiro
金额：
$ 3.08万
依托单位：
University of the Ryukyus
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
2007
资助国家：
日本
起止时间：
2007 至 2009
项目状态：
已结题

项目摘要

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.

本计画的主要目的是研究强关联电子系统中相关的锕系二氧化物，并发展基于晶体电场势效应的相对论能带计算。在局域密度近似（LDA）下，利用适当的能带结构计算技术，可以简单地理解AnO_2（An=U，Np，Pu，Am）的电子结构，但实际上，在LDA中准确地再现半导体行为并不容易。由于在立方对称的锕系二氧化物的萤石结构中，LDA方法中的Γ_7能级应低于Γ_8能级，因此，当我们在这样的能级方案中简单地容纳4个f电子时，我们不能得到AnO_2的Γ_1单重基态。为了改善这种情况，我们提出了一种新的想法，明确考虑晶体电场（CEF）势的影响，在带结构计算的LDA。将RLAPW方法与CEF方法相结合，编制了相对论能带计算程序，并对锕系元素进行了计算。因此，我们的战略，研究锕系元素二氧化物在强关联电子系统被证明是有用的，并已发展。