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.

arXiv comment8 pages, 5 figures

References in corpus (66)

• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Maximally localized Wannier functions: Theory and applications
• High-temperature superconductivity in iron-based materials
• Nematic order in iron superconductors - who is in the driver's seat?
• Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
• LiFeAs: An Intrinsic FeAs-based Superconductor with Tc = 18K
• Singular quasiparticle scattering in the proximity of charge instabilities
• Selective Mottness as a key to iron superconductors
• Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe and FeTe: Electron Correlation and Covalency
• Superconductivity without magnetism in LiFeAs
• Origin of the tetragonal-to-orthorhombic (nematic) phase transition in FeSe: a combined thermodynamic and NMR study
• Structure, antiferromagnetism and superconductivity of the layered iron arsenide NaFeAs
• The Synthesis and Characterization of LiFeAs and NaFeAs
• Control via electron count of the competition between magnetism and superconductivity in cobalt and nickel doped NaFeAs
• Orbital-dependent Fermi Surface shrinking as a fingerprint of nematicity in FeSe
• Multiple phase transitions in single-crystalline Na${}_{1-\delta }$FeAs
• U(1) Slave-spin theory and its application to Mott transition in a multi-orbital model for iron pnictides
• Effects of correlation in LiFeAs
• Electronic reconstruction through the structural and magnetic transitions in detwinned NaFeAs
• Many-body effects in iron pnictides and chalcogenides -- non-local vs dynamic origin of effective masses
• Dependence of carrier doping on the impurity potential in transition-metal-substituted FeAs-based superconductors
• A new 111 type iron pnictide superconductor LiFeP
• Interatomic Coulomb interaction and electron nematic bond order in FeSe
• Electronic structure reconstruction: the driving force behind the magnetic and structural transitions in NaFeAs
• Phase Diagram and Calorimetric Properties of NaFe${}_{1-x}$Co${}_x$As
• Observation of strong electron pairing on bands without Fermi surfaces in LiFe1-xCoxAs
• The superconducting gaps in LiFeAs: Joint study of specific heat and ARPES
• Strong Correlations, Strong Coupling and s-wave Superconductivity in Hole-doped BaFe2As2 Single Crystals
• Orbital selective Fermi surface shifts and mechanism of high T${}_c$ superconductivity in correlated AFeAs (A=Li,Na)
• Extraordinary quasiparticle scattering and bandwidth-control by dopants in iron-based superconductors
• Dynamical correlations and screened exchange on the experimental bench: spectral properties of the cobalt pnictide BaCo2As2
• A de Haas-van Alphen study of the Fermi surfaces of superconducting LiFeP and LiFeAs
• The phase diagrams of iron-based superconductors: theory and experiments
• Superconductivity and its mechanism in an ab initio model for electron-doped LaFeAsO
• Pressure shift of the superconducting T_c of LiFeAs
• Hund's induced Fermi-liquid instabilities and enhanced quasiparticle interactions
• Anisotropic but nodeless superconducting gap in the presence of spin density wave in iron-pnictide superconductor NaFe1-xCoxAs
• Evidence for multiple gaps in specific heat of LiFeAs crystals
• Phase diagram and physical properties of NaFe${}_{1-x}$Cu${}_x$As single crystals
• Heat capacity measurements on FeAs-based compounds: a thermodynamic probe of electronic and magnetic states
• Effect of 3d-doping on the electronic structure of BaFe2As2
• Superconductivity at 31 K in 111 type iron arsenide superconductor NaxFeAs induced by pressure
• Interplay of nematic and magnetic orders in FeSe under pressure
• Effect of non-local correlations on the electronic structure of LiFeAs
• Single crystal growth and superconducting properties of LiFeAs
• Contrasts in electron correlations and inelastic scattering between LiFeAs and LiFeP revealed by charge transport
• Chromium analogues of Iron-based superconductors
• Incommensurate magnetic fluctuations and Fermi surface topology in LiFeAs
• QSGW+DMFT: an electronic structure scheme for the iron pnictides and beyond
• Fermi surface topology of LaFePO and LiFeP
• Hund-enhanced electronic compressibility in FeSe and its correlation with T${}_c$
• Evidence of hot and cold spots on the Fermi surface of LiFeAs
• The three-dimensional electronic structure of the nematic and antiferromagnetic phases of NaFeAs from detwinned ARPES measurements
• The anomaly Cu doping effects on LiFeAs superconductors
• Temperature - pressure phase diagram of the superconducting iron pnictide LiFeP
• ARPES view of orbitally resolved quasiparticle lifetimes in iron pnictides
• Electronic structure of NaFeAs superconductor: LDA+DMFT calculations compared with ARPES experiment
• Electron doping evolution of the magnetic excitations in NaFe${}_{1-x}$Co${}_x$As
• Pressure effects on superconducting properties of single-crystalline Co doped NaFeAs
• Orbital-dependent self-energy effects and consequences for the superconducting gap structure in multi-orbital correlated electron systems
• Magnetic fluctuations and spin freezing in nonsuperconducting LiFeAs derivatives
• Enhancement of charge instabilities in Hund's metals by the breaking of rotational symmetry
• On the Spatial Locality of Electronic Correlations in LiFeAs
• Small and nearly isotropic hole-like Fermi surfaces in LiFeAs detected through de Haas van Alphen-effect
• Weak-coupling superconductivity in a strongly correlated iron pnictide
• Accurate modeling of FeSe with screened Fock exchange and Hund's metal correlations

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• 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