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arXiv · 2605.14638

A DFT+DMFT study of the electronic structure of Samarium

Shengsong Xu·Zhenfeng Ouyang·Li Huang·Zhong-Yi Lu
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Abstract

The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigated the electronic properties of {\alpha}, \b{eta} and {\gamma} phases at ambient pressure, including the band structures, density of states, self-energy functions and valence state histograms. Our results agree with the experimental data.The calculation shows that the 4f electrons in all these phases are well localized, the Kondo peaks are suppressed and the hybridization between the 4f electrons and conduction electrons are quite weak. Our results also show the strong correlation effect is significant in Sm metal.

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Shengsong Xu, Zhenfeng Ouyang, Li Huang, Zhong-Yi Lu. 2026-05-14. A DFT+DMFT study of the electronic structure of Samarium. https://arxiv.org/abs/2605.14638

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