A DFT+DMFT study of the electronic structure of Samarium

TL;DR

This study uses DFT+DMFT to analyze the electronic structure of Samarium in various phases, revealing localized 4f electrons and significant correlation effects consistent with experimental data.

Contribution

First application of combined DFT and DMFT to study phase-dependent electronic properties of Samarium, highlighting electron localization and correlation effects.

Findings

4f electrons are well localized in all phases

Kondo peaks are suppressed in the electronic structure

Strong correlation effects are significant in Sm metal

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.