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

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.

8 pages, 5 figures

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Cited by in corpus (7)

• Efficient computational screening of strongly correlated materials -- Multi-orbital phenomenology within the ghost Gutzwiller approximation
• Quantum embedding for molecules using auxiliary particles -- The ghost Gutzwiller Ansatz
• Ab initio study on heavy-fermion behavior in LiV${}_2$O${}_4$: Role of Hund's coupling and stability
• Orbital-selective correlations and renormalized electronic structure in LiFeAs
• Matrix-product-state-based band-Lanczos solver for quantum cluster approaches
• Observation of Two Cascading Screening Processes in an Iron-based Superconductor
• Local magnetic moment formation and Kondo screening in the presence of Hund exchange: the two-band Hubbard model analysis