In order to capture the occupation numbers as well as the dual behaviors for Pu 5f electrons in two typical plutonium hydrides (PuH₂ and PuH₃), we perform a first principles calculation on electronic properties of these two systems using a many-body method by combination of density functional theory (DFT) with dynamical mean field theory (DMFT) including the on-site Coulomb repulsion between Pu 5f states and spin-orbit coupling (SOC) effect. Results demonstrate that both PuH₂ and PuH₃ have dual 5f states, i.e., the localized and itinerant regimes, with average 5f occupations of 4.968 and 4.989, respectively. Spectrum function shows that plutonium hydrides will transform from metallic (PuH₂) to semi-conducting (PuH₃) states with the increasing of H content, while Pu 5f j=5/2 and j=7/2 manifolds both exhibit the insulating behaviors. Finally, the density of states (DOS), hybridization function as well as momentum-resolved electronic spectrum function are also discussed.

为了捕获两种典型p氢化物（PuH ₂和PuH ₃）中Pu 5 f电子的占据数以及其双重行为，我们使用多体方法对这两个系统的电子性质进行了第一性原理计算通过将密度泛函理论（DFT）与动力学平均场论（DMFT）相结合，包括Pu 5 f态之间的现场库仑排斥和自旋轨道耦合（SOC）效应。结果表明，PuH ₂和PuH ₃都具有双重5 f状态，即局部和巡回状态，平均5 f职业分别为4.968和4.989。光谱函数表明，随着H含量的增加，氢化p会从金属（PuH ₂）转变为半导体（PuH ₃）态，而Pu 5 f j = 5/2和j = 7/2流形都表现出绝缘性能。最后，还讨论了状态密度（DOS），杂交函数以及动量分辨电子谱函数。