Hund's metal crossover and superconductivity in the 111 family of iron-based superconductors

TL;DR

This study investigates the electronic correlations and Hund's metal crossover in LiFeP, LiFeAs, and NaFeAs, revealing how their proximity to this crossover influences superconductivity and electronic properties.

Contribution

It introduces a systematic analysis of Hund's metal crossover in these compounds using a density functional theory + slave-spin mean-field approach, linking electronic correlations to superconducting behavior.

Findings

LiFeP is in the normal metallic regime.

LiFeAs is at the Hund's metal crossover.

NaFeAs is in the Hund's metal regime.

Abstract

We study LiFeP, LiFeAs and NaFeAs in their paramagnetic metallic phase including dynamical electronic correlations within a density functional theory + slave-spin mean-field framework. The three compounds are found to lie next to the crossover between a normal and a Hund's metal, where a region of enhanced electronic compressibility that may boost superconductivity is systematically present in this type of systems. We find that LiFeP lies in the normal metallic regime, LiFeAs at the crossover, and NaFeAs is in the Hund's metal regime, which possibly explains the different experimental trends for the pressure- and doping-dependence of superconductivity in these compounds. Our picture captures the orbitally-resolved mass renormalizations measured in these materials, while an analysis of the Sommerfeld specific-heat coefficient highlights some limitations of currently used implementations of density-functional theory for the correct prediction of the details of band structures in the iron-based superconductors.