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arXiv 2008.05016cond-mat.str-el
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钚金属phase diagram的关联强度和轨道微分

Correlation strength and orbital differentiation across the phase diagram of plutonium metal

W. H. Brito, G. Kotliar

摘要:

我们比较了电子关联的强度在不同阶段的元素钚专注于它的网站和轨道的依赖性的趋势,结合使用密度泛函理论(DFT)和动力学平均场论(DMFT)计算内的顶点校正的一个交叉近似。我们发现Pu-5 $f$态在$δ$ -Pu中的相关性更强,其次是在$α$和$β$相中的一些晶体学位置。此外,我们观察到,Pu-5 $f_{5/2}$和Pu-5 $f_{7/2}$轨道分化是这种材料的一般特征,因为是在低对称相的网站分化。Pu-5的$f_{5/2}$态表现出类似费米液体的行为,而Pu-5的$f_{7/2}$态在很低的温度下保持非相干。我们关联的相关强度,在不同的阶段,他们的结构和Pu-5 $f$占据他们的晶体学网站。

英文摘要:

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.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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