European Commission, Joint Research Centre, Institute for Transuranim Elements, Postfach 2340, Karlsruhe, D-76125, Germany.
Phys Chem Chem Phys. 2010 Oct 14;12(38):12273-8. doi: 10.1039/c0cp00372g. Epub 2010 Aug 16.
We have performed a detailed analysis of the magnetic (collinear and non-collinear) order and the atomic and electron structures of UO(2), PuO(2) and UN on the basis of density functional theory with the Hubbard electron correlation correction (DFT + U). We have shown that the 3-k magnetic structure of UO(2) is the lowest in energy for the Hubbard parameter value of U = 4.6 eV (and J = 0.5 eV) consistent with experiments when Dudarev's formalism is used. In contrast to UO(2), UN and PuO(2) show no trend for a distortion towards rhombohedral structure and, thus, no complex 3-k magnetic structure is to be anticipated in these materials.
我们基于密度泛函理论和哈伯德电子相关校正（DFT+U）对 UO(2)、PuO(2) 和 UN 的磁（共线和非共线）有序和原子及电子结构进行了详细分析。我们表明，当使用杜达雷夫的形式时，对于哈伯德参数 U = 4.6 eV（和 J = 0.5 eV），UO(2)的 3-k 磁结构是最低的能量。与 UO(2)相反，UN 和 PuO(2)没有向三方结构扭曲的趋势，因此，这些材料中不应预期出现复杂的 3-k 磁结构。
