Ab-initio perspective on structural and electronic properties of iron-based superconductors

Abstract

The discovery of iron pnictides and iron chalcogenides as a new class of unconventional superconductors in 2008 has generated an enourmous amount of experimental and theoretical work that identifies these materials as correlated metals with multiorbital physics, where magnetism, nematicity and superconductivity are competing phases that appear as a function of pressure and doping. A microscopic understanding of the appearance of these phases is crucial in order to determine the nature of superconductivity in these systems. Here we review our recent theoretical efforts to describe and understand from first principles the properties of iron pnictides and chalcogenides with special focus on (i) pressure dependence, (ii) effects of electronic correlation and (iii) origin of magnetism and superconductivity.

arXiv commentFinal report of the authors' contribution to project SPP1458 (Superconductivity in iron pnictides) of the German Research Foundation; Accepted for publication in Physica Status Solidi B

References in corpus (118)

• Unconventional sign-reversing superconductivity in LaFeAsO_(1-x)F_x
• High-temperature superconductivity in iron-based materials
• A Common Thread: the pairing interaction for the unconventional superconductors
• Gap symmetry and structure of Fe-based superconductors
• A continuous-time solver for quantum impurity models
• Superconductivity at 36 K in beta-Fe1.01Se with the compression of the interlayer separation under pressure
• Spin density wave anomaly at 140 K in the ternary iron arsenide BaFe2As2
• Strong electronic correlations from Hund's coupling
• Near-degeneracy of several pairing channels in multiorbital models for the Fe-pnictides
• Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
• The ALPS project release 2.0: Open source software for strongly correlated systems
• Theory of Electron Nematic Order in LaOFeAs
• Tellurium substitution effect on superconductivity of the alpha-phase Iron Selenide
• Divergent nematic susceptibility in an iron arsenide superconductor
• Pressure induced superconductivity in CaFe${}_2$As${}_2$
• Superconductivity up to 29 K in SrFe2As2 and BaFe2As2 at high pressures
• Coherence-incoherence crossover in the normal state of iron-oxypnictides and importance of the Hund's rule coupling
• Ising and Spin orders in Iron-based Superconductors
• Enhancement of superconducting transition temperature of FeSe by intercalation of a molecular spacer layer
• Iron-Based Superconductors: current status of materials and pairing mechanism
• Quantum critical point lying beneath the superconducting dome in iron-pnictides
• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• Electronic correlations in the iron pnictides
• Pressure-induced volume-collapsed tetragonal phase of CaFe2As2 as seen via neutron scattering
• Selective Mottness as a key to iron superconductors
• Janus-faced influence of the Hund's rule coupling in strongly correlated materials
• Effects of nematic fluctuations on the elastic properties of iron arsenide superconductors
• Observation of superconductivity at 30 K~46 K in AxFe2Se2 (A = Li, Na, Ba, Sr, Ca, Yb, and Eu)
• The Unexpected Properties of Alkali Metal Iron Selenide Superconductors
• Effect of magnetic frustration on nematicity and superconductivity in Fe chalcogenides
• Synthesis and crystal growth of Cs0.8(FeSe0.98)2: a new iron-based superconductor with Tc=27K
• Lattice and magnetic instabilities in CaFe2As2: A single crystal neutron diffraction study
• First order structural phase transition in CaFe${}_2$As${}_2$
• Similarities between structural distortions under pressure and chemical doping in superconducting BaFe2As2
• Uniaxial strain detwinning of CaFe2As2 and BaFe2As2: optical and transport study
• A key role for unusual spin dynamics in ferropnictides
• Theoretical evidence for strong correlations and incoherent metallic state in FeSe
• Quantum criticality and nodal superconductivity in the FeAs-based superconductor KFe2As2
• Band Structure and Fermi Surface of an Extremely Overdoped Iron-Based Superconductor KFe2As2
• Fermi surface of superconducting LaFePO determined by quantum oscillations
• Satellites and large doping- and temperature-dependence of electronic properties in hole-doped BaFe2As2
• Complete pressure dependent phase diagrams for SrFe2As2 and BaFe2As2
• Different resistivity response to spin density wave and superconductivity at 20 K in $C{a}_{1-x}N{a}_{x}F{e}_{2}A{s}_2$
• The Absence of Superconductivity in Single Phase CaFe2As2 under Hydrostatic Pressure
• Evidence of Strong Correlations and Coherence-Incoherence Crossover in the Iron Pnictide Superconductor KFe2As2
• Lattice collapse and quenching of magnetism in CaFe2As2 under pressure: A single crystal neutron and x-ray diffraction investigation
• Orbital-selective Mott Phase in Multiorbital Models for Alkaline Iron Selenides K(1-x)Fe(2-y)Se2
• Synthesis and Properties of CaFe${}_2$As${}_2$ Single Crystals
• Superconducting Phases in Potassium-Intercalated Iron Selenides
• Fully Gapped Superconducting State Based on a High Normal State Quasiparticle Density of States in Ba${}_{0.6}$K${}_{0.4}$Fe${}_2$As${}_2$ Single Crystals
• Low temperature specific heat of the hole-doped Ba_{0.6}K_{0.4}Fe_2As_2 single crystals and electron-doped SmFeAsO_{0.9}F_{0.1} samples
• Exotic d-wave superconductivity in strongly hole doped K(x)Ba(1-x)Fe2As2
• Importance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor LaFeAsO
• Sensitivity of the superconducting state and magnetic susceptibility to key aspects of electronic structure in ferropnictides
• The Electron Pairing of K${}_x$Fe${}_{2-y}$Se${}_2$
• Evolution of superconductivity in Fe-based systems with doping
• Change of pairing symmetry in the iron-based superconductor KFe2As2
• Dichotomy between large local and small ordered magnetic moment in Iron-based superconductors
• Structural, magnetic and superconducting phase transitions in CaFe2As2 under ambient and applied pressure
• Single Crystal Growth and Characterization of the Iron-Based Superconductor KFe2As2 Synthesized by KAs Flux Method
• Synthesis of a new alkali metal-organic solvent intercalated iron selenide superconductor with Tc{\approx}45K
• Soft chemical control of superconductivity in lithium iron selenide hydroxides Li1-xFex(OH)Fe1-ySe
• Interplay of magnetic and structural transitions in Fe-based pnictide superconductors
• Effect of uniaxial strain on the structural and magnetic phase transitions in BaFe${}_2$As${}_2$
• Effects of correlation in LiFeAs
• Superconductivity in LiFeO2Fe2Se2 with anti-PbO-type Spacer Layers
• On the origin of non-monotonic doping dependence of the in-plane resistivity anisotropy in Ba(Fe${}_{1-x}{T}_x$)${}_2$As${}_2$, $T$ = Co, Ni and Cu
• Electronic correlations in Hund metals
• Stabilization of an ambient pressure, collapsed tetragonal phase in CaFe2As2 and tuning of the orthorhombic / antiferromagnetic transition temperature by over 70 K by control of nano-precipitates
• Superconductivity at Tc = 44 K in LixFe2Se2(NH3)y
• Superconductivity and phase instability of NH3-free Na-intercalated FeSe1-zSz
• Anomalous Compressibility Effects and Superconductivity in EuFe2As2 under High Pressures
• Three- to Two-Dimensional Transition of the Electronic Structure in CaFe2As2 - parent compound for an iron arsenic high temperature superconductor
• Synthesis and post-annealing effects of alkaline-metal-ethylenediamine-intercalated superconductors Ax(C2H8N2)yFe2-zSe2 (A = Li, Na) with Tc = 45 K
• In-plane electronic anisotropy in underdoped Ba(Fe${}_{1-x}$Co${}_x$)${}_2$As${}_2$ revealed by detwinning in a magnetic field
• Mott Transition in Multi-Orbital Models for Iron Pnictides
• Quantum oscillation studies of the Fermi surface of iron-pnictide superconductors
• Superconductivity at 44 K in K intercalated FeSe system with excess Fe
• Orbital selective Fermi surface shifts and mechanism of high T${}_c$ superconductivity in correlated AFeAs (A=Li,Na)
• Presure-Induced Superconducting State of Antiferromagnetic CaFe${}_2$As${}_2$
• New intercalation superconductor Lix(C6H16N2)yFe2-zSe2 with a very large interlayer-spacing and Tc = 38 K
• A de Haas-van Alphen study of the Fermi surfaces of superconducting LiFeP and LiFeAs
• Unified picture of the doping dependence of superconducting transition temperatures in alkali metal/ammonia intercalated FeSe
• Unfolding of the electronic structure through the induced representations of space groups: Application to Fe-based superconductors
• Microscopic origin of pressure-induced phase transitions in iron-pnictide $AF{e}_{2}A{s}_2$ superconductors: an {ab initio} molecular-dynamics study
• Control of magnetic, non-magnetic and superconducting states in annealed Ca(Fe${}_{1-x}$Co${}_x$)${}_2$As${}_2$
• Fermi surface in KFe2As2 determined via de Haas-van Alphen oscillation measurements
• Effect of tensile stress on the in-plane resistivity anisotropy in BaFe2As2
• Dramatic Changes in the Electronic Structure Upon Transition to the Collapsed Tetragonal Phase in CaFe2As2
• Uniaxial versus hydrostatic pressure-induced phase transitions in CaFe2As2 and BaFe2As2
• In-plane anisotropy of electrical resistivity in the strain-detwinned SrFe2As2
• Microscopic nature of correlations in multi-orbital AFe2As2 (A=K, Rb, Cs): Hund's coupling versus Coulomb repulsion
• Fermi surfaces and quasi-particle band dispersions of the iron pnictides superconductor KFe2As2 observed by angle-resolved photoemission spectroscopy
• Hydrostatic-pressure tuning of magnetic, nonmagnetic and superconducting states in annealed Ca(Fe${}_{1-x}$Co${}_x$)${}_2$As${}_2$
• The role of striction at magnetic and structural transitions in iron-pnictides
• Evidence from neutron diffraction for superconductivity in the stabilized tetragonal phase of CaFe2As2 under uniaxial pressure
• Universal V-shaped temperature-pressure phase diagram in the iron-based superconductors KFe2As2, RbFe2As2, and CsFe2As2
• New Superconducting Phase of Li${}_x$(C${}_6$H${}_{16}$N${}_2$)${}_y$Fe${}_{2-z}$Se${}_2$ with $T_{\text{c}}$ = 41 K Obtained through the Post-Annealing
• High-temperature superconductivity stabilized by electron-hole interband coupling in collapsed tetragonal phase of KFe2As2 under high pressure
• Spin fluctuations and superconductivity in KxFe{2-y}Se2
• Sudden reversal in the pressure dependence of Tc in the iron-based superconductor CsFe2As2: A possible link between inelastic scattering and pairing symmetry
• Proximity of LaOFeAs to a magnetic instability
• The electronic specific heat of Ba1-xKxFe2As2 (x=0 to 1.0) from 2K to 380K
• Correlation effects in the tetragonal and collapsed tetragonal phase of CaFe2As2
• Magneto-elastically coupled structural, magnetic and superconducting order parameters in BaFe${}_2$(As${}_{1-x}$P${}_x$)${}_2$
• Heat transport in RbFe2As2 single crystal: evidence for nodal superconducting gap
• Crossover in the magnetic response of single-crystalline Ba${}_{1-x}$K${}_x$Fe${}_2$As${}_2$ and Lifshitz critical point evidenced by Hall effect measurements
• Origin of the superconducting state in the collapsed tetragonal phase of KFe2As2
• A comparative study of the electronic and magnetic properties of BaFe_2As_2 and BaMn_2As_2 using the Gutzwiller approximation
• Nodal gap in iron-based superconductor CsFe${}_2$As${}_2$ probed by quasiparticle heat transport
• Microscopic Study of the Superconducting State of the Iron Pnictide RbFe_2As_2
• Fermi surface topology of LaFePO and LiFeP
• Uniaxial stress effects on the structural and electronic properties of BaFe2As2 and CaFe2As2
• High-energy pseudogap in degenerate Hubbard model induced via Hund coupling
• Electronic structure and de Haas-van Alphen frequencies in KFe2As2 within LDA+DMFT
• Transition to collapsed tetragonal phase in CaFe2As2 single crystals as seen by 57Fe Mossbauer spectroscopy
• Tripling the critical temperature of KFe${}_2$As${}_2$ by carrier switch
• Finite temperature and pressure molecular dynamics for BaFe2As2

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• Nematicity, magnetism and superconductivity in FeSe
• Topotactic hydrogen in nickelate superconductors and akin infinite-layer oxides ABO2
• On the Remarkable Superconductivity of FeSe and its Close Cousins
• Interplay of nematic and magnetic orders in FeSe under pressure
• Using electron irradiation to probe iron - based superconductors
• Trends in pressure-induced layer-selective half-collapsed tetragonal phases in the iron-based superconductor family $AeA$Fe${}_4$As${}_4$
• Itinerant approach to magnetic neutron scattering of FeSe: effect of orbital selectivity
• Theoretical study of impurity-induced magnetism in FeSe
• Two-Particle Self-Consistent method for the multi-orbital Hubbard model
• Dynamical Mean-Field Theory of Strongly Correlated Electron Systems
• Inter-orbital nematicity and the origin of a single electron Fermi pocket in FeSe
• Constraints on the total coupling strength to bosons in iron based superconductors
• Ab-initio investigation of lattice distortions in response to van der Waals interactions in FeSe
• Theory of spin-excitation anisotropy in the nematic phase of FeSe obtained from RIXS measurements