原型硼化钚中的准粒子多重态与5f电子关联
Quasiparticle multiplets and 5f electronic correlation in prototypical plutonium borides
AI总结：
本文结合DFT与DMFT系统研究PuBx（x=1,2,6,12）的电子结构，重现PuB6关联拓扑绝缘体并预测其余硼化钚的金属性，揭示准粒子多重态驱动的混合价态行为及轨道选择性5f电子关联。
摘要：
为了阐明硼化钚（PuBx，x=1, 2, 6, 12）中Pu-5f价电子的局域-巡游双重性质及轨道依赖的关联效应，本文结合密度泛函理论与单格点动力学平均场方法，系统研究了其电子结构。我们不仅重现了PuB6的关联拓扑绝缘体，还预测了PuBx（x=1, 2, 12）的金属性。研究发现，动量分辨谱函数、态密度和杂化函数均表明PuBx（x=1, 2, 6, 12）中存在部分巡游的5f态。特别是，准粒子多重态引起了显著的价态涨落，暗示硼化钚具有混合价态行为。此外，PuBx（x=1, 2, 12）中5f电子的巡游自由度由5f态与导带之间的杂化强度调控，而该杂化强度受Pu与B原子间距离的影响。最后，电子自能函数所编码的5f电子关联表明，PuB6中具有中等强度的5f电子关联，而PuBx（x=1, 2, 12）中则表现出轨道选择性的5f电子关联。因此，对电子结构及相关晶体结构稳定性的理解，将有助于探索新型5f电子态并推进正在进行的实验研究。
英文摘要：
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.
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。
