二氧化铥的基态和磁性的再研究
Reexaming the ground state and magnetic properties of curium dioxide
摘要：
二氧化铥（CmO $_{2}$）的基态电子结构和磁行为一直存在争议。通常，Cm O $_{2}$中Cm离子的形式价应为四价。它意味着$5f^{6.0}$电子构型和非磁性基态。但这与艰苦实验测得的大磁矩形成鲜明对比。为了澄清这一矛盾，我们尝试用密度泛函理论和动力学平均场论相结合的方法研究了CmO $_{2}$的基态电子结构.我们发现CmO $_{2}$是一个宽禁带的电荷转移绝缘体，具有很强的5 $f$价态涨落。它确实属于混合价化合物。Cm离子的主要电子构型为$5f^{6.0}$和$5f^{7.0}$。计算得到的磁矩与实验值符合得很好。因此，在CmO $_{2}$的磁性之谜可以适当地解释的混合价的情况。
英文摘要：
The ground state electronic structure and magnetic behaviors of curium dioxide (CmO$_{2}$) are controversial. In general, the formal valence of Cm ions in CmO$_{2}$ should be tetravalent. It implies a $5f^{6.0}$ electronic configuration and a non-magnetic ground state. However, it is in sharp contrast with the large magnetic moment measured by painstaking experiments. In order to clarify this contradiction, we tried to study the ground state electronic structure of CmO$_{2}$ by means of a combination of density functional theory and dynamical mean-field theory. We find that CmO$_{2}$ is a wide-gap charge transfer insulator with strong 5$f$ valence state fluctuation. It belongs to a mixed-valence compound indeed. The predominant electronic configurations for Cm ions are $5f^{6.0}$ and $5f^{7.0}$. The resulting magnetic moment agrees quite well with the experimental value. Therefore, the magnetic puzzle in CmO$_{2}$ can be appropriately explained by the mixed-valence scenario.
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