We perform a first principles calculation on electronic properties of plutonium mononitride (PuN) using a many-body method merging local density approximation (LDA) with dynamical mean field theory (the so called LDA + DMFT scheme), taking into account the on-site Coulomb interaction between Pu 5f states and spin-orbit coupling due to high atomic number of plutonium element. We find that PuN is a mixed-valentn_f = 4.823 moderately correlated system and a triplet of quasiparticle peaks below the Fermi level corresponding to multiplet of many-body quasiparticle peaks are due to valence fluctuations and the Pu atomic multiplet structure, which is agreement with the photo-electron spectroscopy observation. The calculation result reveals that the low energy scattering rate from the imaginary part of the self energy is very large, indicating that PuN is a bad metal, which is also in agreement with the density of states (DOS) analysis and other theoretical calculation. In order to compare with experimental angle-resolved photoemission spectrum (ARPES), we also calculate momentum-resolved electronic spectrum function, and analyze electronic excitation across the Fermi level.

我们结合现场密度，使用多体方法将局部密度近似值（LDA）与动态平均场理论（所谓的LDA + DMFT方案）结合起来，对on一氮化物（PuN）的电子性能进行了第一性原理计算。由于5元素的原子数高，Pu 5 f态与自旋轨道耦合之间的库仑相互作用。我们发现PuN是一个混合价n _f = 4.823适度相关的系统，在费米能级以下的三重峰对应于多体准多峰的多重峰，这是由于化合价的涨落和Pu原子多重结构的缘故，这与光电子能谱观察一致。计算结果表明，自能虚部的低能量散射率非常大，表明PuN是一种有害金属，这也与态密度（DOS）分析和其他理论计算相吻合。为了与实验角度分辨光发射光谱（ARPES）进行比较，我们还计算了动量分辨电子光谱函数，并分析了费米能级上的电子激发。