论文标题
重新验证二氧化衣的基态和磁性
Reexaming the ground state and magnetic properties of curium dioxide
论文作者
论文摘要
二氧化碳（CMO $ _ {2} $）的基态电子结构和磁性行为是有争议的。通常，CMO $ _ {2} $中CM离子的正式价应为四位。它意味着$ 5F^{6.0} $电子配置和非磁基状态。但是，它与艰苦的实验测得的巨大磁矩形成鲜明对比。为了澄清这一矛盾，我们试图通过密度功能理论和动态平均场理论的结合来研究CMO $ _ {2} $的基态电子结构。我们发现cmo $ _ {2} $是一个宽差电荷传输绝缘子，具有强5 $ f $ v $ valence State波动。它确实属于混合价化合物。 CM离子的主要电子配置为$ 5F^{6.0} $和$ 5F^{7.0} $。产生的磁矩与实验值非常吻合。因此，CMO $ _ {2} $中的磁性难题可以通过混合价值的情况来适当解释。
The ground state electronic structure and magnetic behaviors of curium dioxide (CmO$_{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.
