A high resolution, hard X-ray photoemission investigation of BaFe$_2$As$_2$: moderate influence of the surface and evidence for a low degree of Fe 3d - As 4p hybridization of the near-E$_F$ electronic states

TL;DR

This study uses high-resolution hard X-ray photoemission to analyze BaFe₂As₂, revealing minimal surface effects and demonstrating that near-E_F electronic states are mainly of Fe 3d character with low Fe 3d - As 4p hybridization.

Contribution

It provides the first detailed bulk-sensitive photoemission analysis of BaFe₂As₂, showing limited surface influence and low hybridization between Fe 3d and As 4p states near E_F.

Findings

Surface effects are moderate and do not significantly alter near-E_F states.

Low hybridization between Fe 3d and As 4p states at the Fermi level.

Superconducting states are primarily of Fe 3d character.

Abstract

Photoemission data taken with hard X-ray radiation on cleaved single crystals of the barium parent compound of the MFe$_2$As$_2$ pnictide high temperature superconductor family are presented. Making use of the increased bulk-sensitivity upon hard X-ray excitation, and comparing the results to data taken at conventional VUV photoemission excitation energies, it is shown that the BaFe$_2$As$_2$ cleavage surface provides an electrostatic environment that is slightly different to the bulk, most likely in the form of a modified Madelung potential. However, as the data argue against a different surface doping level, and the surface-related features in the spectra are by no means as dominating as seen in systems such as YBa$_2$Cu$_3$O$_x$, we can conclude that the itinerant, near-E$_F$ electronic states are almost unaffected by the existence of the cleavage surface. Furthermore, exploiting the strong changes in photoionisation cross section between the Fe and As states across the wide photon energy range employed, it is shown that the degree of energetic overlap between the iron 3d and arsenic 4p valence bands is particularly small at the Fermi level, which can only mean a very low degree of hybridization between the Fe 3d and As 4p states near and at E$_F$. Consequently, the itinerancy of the charge carriers in this group of materials involves mainly the Fe 3d - Fe 3d overlap integrals with at best a minor role for the Fe 3d - As 4p hopping parameters, and that the states which support superconductivity upon doping are essentially of Fe 3d character.