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Dual 5f character in two allotropes of uranium trihydride studied via a first principles calculation
Chemical Physics ( IF 2.0 ) Pub Date : 2020-06-04 , DOI: 10.1016/j.chemphys.2020.110876
Ru-song Li , Yi-dan Wan , Xing Lu , Jin-tao Wang , Du-qiang Xin , Jian-xiang Zhang

A first principles calculation on the electronic properties of α- and β-UH3 is implemented by using a many-body method merging density functional theory (DFT) with dynamical mean field theory (DMFT). Results show that α- and β-UH3 are both in mixed-valent metallic states with an average occupation of 5f electrons nf about 2.418 and 2.520, respectively, and exhibiting strong valance fluctuation due to the quantum superposition of 5f2 and 5f3 configurations in the ground state. The spectrum function demonstrates that U 5f electrons possess the dual characters, i.e., the localized and itinerant behaviors, and the localized 5f counts are 1.106 and 1.112 for α- and β-UH3, respectively, which is well in accord with the experimental observations. The imaginary part of the impurity Green functions reveals that U 5f j = 5/2 and j = 7/2 states both exhibit the metallic and insulating characteristics, respectively. The quasi-particle weight establishes that U 5f j = 5/2 and j = 7/2 states are in the moderately and weakly correlated regimes, respectively, and jj coupling scheme is more feasible as compared to the intermediate coupling (IC) or the Russel-Saunders (LS) coupling regime.



中文翻译:

通过第一原理计算研究了两种同素异形体铀氢化物中的双重5 f性质

关于α-和β-UH的电子性质的第一原理计算3是通过使用多体方法合并密度泛函理论(DFT)与动态平均场理论(DMFT)来实现。结果表明,α-和β-UH 3都处于混合价金属态为5的平均占用˚F电子Ñ ˚F大约分别2.418和2.520,并且显示出强帷幔波动由于5的量子叠加˚F 2和5 f 3配置处于基态。频谱函数表明U 5 f电子保有的双重角色,即,本地化和流动行为,以及局部5个˚F计数是1.106和1.112对α-和β-UH 3,分别,远在与实验结果一致。杂质格林函数的虚部表明,U 5 f j  = 5/2和j  = 7/2状态都分别表现出金属和绝缘特性。准粒子权重确定U 5 f j  = 5/2和j  = 7/2状态分别处于中等和弱相关的状态,并且jj耦合方案比中间耦合(IC)或罗素·桑德斯(LS)耦合机制。

更新日期:2020-06-04
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