Electronic structure of Ni-doped EuRbFe$_4$As$_4$: Unique crystal field splitting and multiband RKKY interactions

Abstract

The relationship between magnetism and superconductivity has been one of the most discussed topics in iron-based superconductors. Using the first-principles calculations, we have studied the electronic structure of 1144-type iron-based superconductor EuRbFe$_4$As$_4$. We find the crystal field splitting of EuRbFe$_4$As$_4$ is unique, such that the $d_{z^2}$ orbitals are closer to the Fermi level $ε_F$ than the $d_{xy}$ orbitals. The RKKY interaction strength is estimated to be approximately 0.12 meV in prestine EuRbFe$_4$As$_4$. Upon Ni-doping on the Fe site, the RKKY interaction strength is barely changed upon Ni doping due to the highly anisotropic FSs and multiband effect, despite of the drastically reduced $d_{zx(y)}$ DOS at $ε_F$. Finally, in both pristine and doped compounds, the RKKY interaction is primarily mediated through bands due to Fe-$d_{z^2}$ orbitals.Our calculations suggest the RKKY interaction mediated by $d_{z^2}$ orbital is probably responsible for the magnetism in EuRbFe$_4$As$_4$ and doesn't change upon Ni-doping.