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Multiplet effects in the electronic structure of light rare-earth metals

机译:轻稀土金属电子结构中的多重效应

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摘要

The excited-state properties of the light rare-earth elemental metals praseodymium, neodymium, and samarium are studied within the Hubbard-I formalism. This method describes the multiplets of the rare-earth f shell by an exact diagonalization of the two-body part of the Hamiltonian. Subsequently, the rare-earth ion is embedded in the solid environment by incorporation of the atomic self-energy into a solid Green's function, which is calculated using the local density approximation to density functional theory. After describing the method briefly, a systematic comparison with available photoemission experiments is made, and it is found that all main structures of the experimental spectra are reproduced by the approach, with the exception of the features immediately below the Fermi level which are interpreted as a mark of a mechanism different from an atomiclike multiplet transition.
机译:在Hubbard-I形式论中研究了轻稀土金属metals,钕和sa的激发态性质。该方法通过哈密顿量的两体部分的精确对角线化来描述稀土f壳的多重峰。随后,通过将原子自能结合到固体格林函数中,将稀土离子嵌入固体环境中,该函数使用局部密度近似于密度泛函理论进行计算。在简要描述了该方法后,与可用的光发射实验进行了系统比较,发现该方法重现了实验光谱的所有主要结构,除了费米能级以下的特征被解释为不同于类似原子的多重跃迁的机制的标记。

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