Anomalous metallic oxygen band in the potential superconductor KCa$_2$Fe$_4$As$_4$O$_2$

TL;DR

This study reveals an unusual metallic behavior of oxygen 2p bands in the potential superconductor KCa₂Fe₄As₄O₂, showing hybridization effects and Fermi surface modifications, which could influence its superconducting properties.

Contribution

The paper identifies and characterizes the anomalous metallic O-2p bands in KCa₂Fe₄As₄O₂ using first-principles calculations, highlighting their impact on electronic structure and potential superconductivity.

Findings

O-2p bands cross the Fermi level in KCa₂Fe₄As₄O₂

O-2p states form additional Fermi surface sheets

Magnetic ground state is antiferromagnetic with checkerboard order

Abstract

The electronic structure, magnetism and Fermi surface of a hole self-doped potential iron-based superconductor KCa$_2$Fe$_4$As$_4$O$_2$ (12442) were studied by a first-principes DFT/GGA approach. The projection onto Wannier functions basis is proposed to calculate directly the self-doping value. In particular for KCa$_2$Fe$_4$As$_4$O$_2$ it is 0.75 hole on Fe-3d states. Surprisingly, for the KCa$_2$Fe$_4$As$_4$O$_2$ it was found that except the Fe-3d bands the O-2p bands also cross the Fermi level, which is quite anomalous behavior for O-2p states. In general, the O-2p states are usually fully occupied in transition metal oxides. Here it is not the case due to the fact that CaO layer gives some of the electrons to the FeAs layer, thus leaving O-2p states partially occupied. The O-2p states form additional Fermi surface sheet with propeller-like shape around $\Gamma$-point and modify the Fe-3d Fermi surface sheets due to the hybridization. To prove the presence of anomalous metallic O-2p band in KCa$_2$Fe$_4$As$_4$O$_2$ the comparative study with the same family systems KCa$_2$Fe$_4$As$_4$F$_2$ and RbGd$_2$Fe$_4$As$_4$O$_2$ (where it is not the case) was performed. The magnetic ground state is found to be antiferromagnetic with checkerboard ordering. Therefore, we expect that the KCa$_2$Fe$_4$As$_4$O$_2$ might be a potential superconductor with unusual properties.