Classification of the electronic correlation strength in the Fe-pnictides: The case of the parent compound BaFe2As2

TL;DR

This paper investigates the electronic correlation strength in BaFe2As2 using LDA+DMFT, finding it to be a moderately correlated system with spectral properties aligning well with experimental PES data.

Contribution

It applies a classification scheme to determine the correlation strength in BaFe2As2, providing insights into its electronic structure using combined theoretical and experimental comparisons.

Findings

BaFe2As2 is a moderately correlated system.

Spectral functions agree with PES experiments.

Electronic correlations cause band renormalization without significant spectral weight transfer.

Abstract

Electronic correlations in the Fe-pnictide BaFe2As2 are explored within LDA+DMFT, the combination of density functional theory with dynamical mean-field theory. While the correlated band structure is substantially renormalized there is only little transfer of spectral weight. The computed k-integrated and k-resolved spectral functions are in good agreement with photoemission spectroscopy (PES) and angular resolved PES experiments. Making use of a general classification scheme for the strength of electronic correlations we conclude that BaFe2As2 is a moderately correlated system.