Electronic Correlations and Absence of Superconductivity in the Collapsed Phase of LaFe$_2$As$_2$

TL;DR

This study compares the electronic correlations in LaFe$_2$As$_2$ and CaFe$_2$As$_2$, revealing similar electronic structures and suggesting potential for superconductivity in LaFe$_2$As$_2$'s collapsed phase under certain conditions.

Contribution

The paper uses DFT+DMFT to show that LaFe$_2$As$_2$ and CaFe$_2$As$_2$ have similar electronic properties despite differences in valence and phase behavior.

Findings

LaFe$_2$As$_2$ and CaFe$_2$As$_2$ have similar Fe-$3d$ occupancy.

Both materials are Hund's metals in their structural phases.

Superconductivity might be induced in LaFe$_2$As$_2$'s collapsed phase under specific conditions.

Abstract

The interplay between structural phase and electronic correlations has been an intriguing topic of research. An prominent example is the pressure-induced uncollapsed to collapsed tetragonal phase transition observed in CaFe$_2$As$_2$, which is accompanied with the emergence of superconductivity in the collapsed phase. Recently, a very similar structural phase transition was discovered in LaFe$_2$As$_2$, but in contrast to CaFe$_2$As$_2$, superconductivity was only observed in the uncollapsed phase, not the collapsed phase. Previous studies have attributed this puzzling observation to the differences in the two materials' band coherence, orbital occupation, and Fermi surface topology. Here, we present a comparative study of LaFe$_2$As$_2$ and CaFe$_2$As$_2$ using the DFT+DMFT method. Surprisingly, we find that although La appears to have a valence higher than Ca, the doped one electron actually primarily resides on the La site. This leads to almost the same total Fe-$3d$ occupancy and electronic correlation strength as well as similar Lifshiftz transition in the Fermi surface topology for the two materials. In addition, we show that the two materials in both structural phases belong to the category of Hund's metals. Our results indicate that the electronic structures of LaFe$_2$As$_2$ and CaFe$_2$As$_2$ are not too different, which further suggest that superconductivity might also be induced in the collapsed phase of LaFe$_2$As$_2$ under similar non-hydrostatic conditions as for CaFe$_2$As$_2$.