论文标题
原型硼化体中的准粒子多重组和5F电子相关性
Quasiparticle multiplets and 5f electronic correlation in prototypical plutonium borides
论文作者
论文摘要
为了阐明PU-5F价电子在puthium borides中PU-5F价电子的局部性双重性质和轨道依赖性相关性（pubx，x = 1，2，2，6，12），通过使用密度函数理论和单位点均值动态方法的组合来研究电子结构。我们不仅重现了Pub6的相关拓扑绝缘子，而且还可以预测PubX中的金属性（X = 1、2、12）。发现动量分辨的光谱函数，状态的密度，杂交函数均表明Pubx中部分巡回的5F状态（x = 1，2，6，12）。尤其是，准粒子多重组引起了值得注意的价状态波动，这意味着硼化体的混合价行为。此外，PubX中5F电子的巡回自由度（X = 1，2，12）是通过5F状态和传导带之间的杂交强度调节的，这受PU和B原子之间的原子距离的影响。最后，在电子自我能力函数中编码的5F电子相关性显示Pubx中的Pub6和轨道选择性5F电子相关性中等5F电子相关性（x = 1，2，12）。因此，对电子结构和相关晶体结构稳定性的理解应阐明探索新颖的5F电子状态和正在进行的实验研究。
To elucidate the localized-itinerant dual nature and orbital dependent correlations of Pu-5f valence electrons in plutonium borides (PuBx, x=1, 2, 6, 12), the electronic structures are throughout investigated by using the combination of density functional theory and single-site dynamical mean-field method. We not only reproduce the correlated topological insulator of PuB6, but also predict the metallicity in PuBx (x=1, 2, 12). It is found that the momentum-resolved spectral functions, density of states, hybridization functions all indicate partially itinerant 5f states in PuBx (x=1, 2, 6, 12). Especially, quasiparticle multiplets induced noteworthy valence state fluctuations implying the mixed-valence behavior of plutonium borides. Moreover, the itinerant degree of freedom for 5f electrons in PuBx (x=1, 2, 12) is tuned by hybridization strength between 5f states and conduction bands, which is affected by atomic distance between Pu and B atoms. Lastly, 5f electronic correlations encoded in the electron self-energy functions demonstrate moderate 5f electronic correlations in PuB6 and orbital selective 5f electronic correlations in PuBx (x=1, 2, 12). Consequently, the understanding of electronic structure and related crystal structure stability shall shed light on exploring novel 5f electrons states and ongoing experiment research.
