论文标题
相关强度和轨道分化跨金属的相图
Correlation strength and orbital differentiation across the phase diagram of plutonium metal
论文作者
论文摘要
我们使用密度函数理论（DFT）和动力学平均场理论（DMFT）计算的组合将元素PU的不同阶段的电子相关性的强度进行比较。我们发现，PU-5 $ f $状态在$δ$ -PU中更加相关，其次是$α$和$β$阶段的某些晶体学位。此外，我们观察到pu-5 $ f_ {5/2} $和pu-5 $ f_ {7/2} $轨道分化是该材料的一般特征，而低对称阶段的站点差异也是如此。 pu-5 $ f_ {5/2} $状态表现出费米液体，而pu-5 $ f_ {7/2} $状态保持不连贯，以至于温度很低。我们将不同阶段的相关强度与它们的结构以及其晶体学位点的PU-5 $ f $占用相关联。
We compare the trends on the strength of electronic correlations across the different phases of elemental Pu focusing on its site and orbital dependence, using a combination of density functional theory (DFT) and dynamical mean field theory (DMFT) calculations within the vertex corrected one crossing approximation. We find that Pu-5$f$ states are more correlated in $δ$-Pu, followed by some crystallographic sites in $α$ and $β$ phases. In addition, we observe that Pu-5$f_{5/2}$ and Pu-5$f_{7/2}$ orbital differentiation is a general feature of this material, as is site differentiation in the low symmetry phases. The Pu-5$f_{5/2}$ states show Fermi liquid like behavior whereas the Pu-5$f_{7/2}$ states remaining incoherent down to very low temperatures. We correlate the correlation strength in the different phases to their structure and the Pu-5$f$ occupancy of their crystallographic sites.
