稀土氧化物铈的4f电子结构解析
Unraveling the 4f electronic structures of cerium monopnictides
摘要：
为了揭示铈氧化物（CeX，其中X = N，P，As，Sb，Bi）的4f电子结构，我们采用了第一性原理多体方法，即密度泛函理论结合单格位动力学平均场论，进行了详细的计算.我们发现CeN中的4f电子是高度巡游的混合价电子，在费米能级附近有一个明显的准粒子峰。相反，它们在CeBi中变得很好地局域化，并且显示出弱的价态涨落。这意味着当X原子从N变为Bi时，可能会出现4f巡回局域交叉。此外，根据4f自能函数的低能行为，我们可以得出结论：CeX中的4f电子也表现出有趣的轨道选择性电子关联，这与其他铈基重费米子化合物相似。
英文摘要：
In order to unveil the 4f electronic structures in cerium monopnictides (CeX, where X = N, P, As, Sb, and Bi), we employed a state-of-the-art first-principles many-body approach, namely the density functional theory in combination with the single-site dynamical mean-field theory, to make detailed calculations. We find that the 4f electrons in CeN are highly itinerant and mixed-valence, showing a prominent quasi-particle peak near the Fermi level. On the contrary, they become well localized and display weak valence fluctuation in CeBi. It means that a 4f itinerant-localized crossover could emerge upon changing the X atom from N to Bi. Moreover, according to the low-energy behaviors of 4f self-energy functions, we could conclude that the 4f electrons in CeX also demonstrate interesting orbital-selective electronic correlations, which are similar to the other cerium-based heavy fermion compounds.
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