Pressure-driven 5f localized-itinerant transition and valence fluctuation in cubic phase Cf
Pressure-driven 5f localized-itinerant transition and valence fluctuation in cubic phase Cf
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立方相 Cf 中压力驱动的 5f 局域移动跃迁和价态波动
DOI：
10.1103/physrevb.99.045109
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发表时间：
2019
影响因子：
3.7
通讯作者：
Haiyan Lu
中科院分区：
文献类型：
--
作者：
Li Huang;Haiyan Lu
结合密度泛函理论和单点动态平均场理论，研究了立方相钙电子结构的压力依赖性。我们预测它的5f电子可以在中等压力下经历轨道选择的局部流动跃迁。体积收缩引起了显著的电荷重分布和价态波动行为，这是二价-三价转变的驱动力。此外，我们发现角动量耦合机构几乎不受压力的影响。中间耦合方案很好地描述了5f轨道占位。
A combination of the density functional theory and the single-site dynamical mean-field theory is employed to study the pressure dependence of the electronic structure for cubic phase californium. We predict that its 5f electrons could undergo an orbital-selective localized-itinerant transition under moderate pressure. The volume contraction causes remarkable charge redistribution and valence fluctuation behaviors, which are the driving forces of the divalent-trivalent transition. Additionally, we find that the angular momentum coupling mechanism is hardly affected by pressure. The 5f orbital occupancy is well described by the intermediate-coupling scheme.