Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity

Abstract

We report density functional calculations of the electronic structure, Fermi surface, phonon spectrum, magnetism and electron-phonon coupling for the superconducting phase FeSe, as well as the related compounds FeS and FeTe. We find that the Fermi surface structure of these compounds is very similar to that of the Fe-As based superconductors, with cylindrical electron sections at the zone corner, cylindrical hole surface sections, and depending on the compound, other small hole sections at the zone center. As in the Fe-As based materials, these surfaces are separated by a 2D nesting vector at ($\pi$,$\pi$). The density of states, nesting and Fermi surface size increase going from FeSe to FeTe. Both FeSe and FeTe show spin density wave ground states, while FeS is close to an instability. In a scenario where superconductivity is mediated by spin fluctuations at the SDW nesting vector, the strongest superconductor in this series would be doped FeTe.

Added note regarding recent experimental observations of superconductivity under pressure. Some additional discussion

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Cited by in corpus (162)

• Superconductivity at 36 K in beta-Fe1.01Se with the compression of the interlayer separation under pressure
• Extreme Sensitivity of Superconductivity to Stoichiometry in FeSe (Fe1+dSe)
• Superconductivity close to magnetic instability in Fe(Se1-xTex)0.82
• Tellurium substitution effect on superconductivity of the alpha-phase Iron Selenide
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• Magnetism and its microscopic origin in iron-based high-temperature superconductors
• Why Does Undoped FeSe Become A High Tc Superconductor Under Pressure?
• Substitution Effects on FeSe Superconductor
• A review of Fe-chalcogenide superconductors: the simplest Fe-based superconductor
• Bi-collinear antiferromagnetic order in the tetragonal $\alpha$-FeTe
• Magnetism in Fe-based superconductors
• Reconstruction of Band Structure Induced by Electronic Nematicity in an FeSe Superconductor
• Superconductivity in S-substituted FeTe
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• Theoretical evidence for strong correlations and incoherent metallic state in FeSe
• High - Temperature Superconductivity in Iron Based Layered Compounds
• Iron based superconductors: magnetism, superconductivity and electronic structure
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• Unified Picture for Magnetic Correlations in Iron-Based Superconductors
• Density Functional Study of Excess Fe in Fe${}_{1+x}$Te: Magnetism and Doping
• Superconductivity and spin-density-waves in multi-band metals
• Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems
• Electronic Structure and Superconductivity of FeSe-Related Superconductors
• Electronic Structure of Fe-Based Superconductors
• On the multi-orbital band structure and itinerant magnetism of iron-based superconductors
• Dichotomy between large local and small ordered magnetic moment in Iron-based superconductors
• Renormalized behavior and proximity to a magnetic quantum critical point in BaCo${}_2$As${}_2$
• Evidence for dominant Pauli paramagnetic effect in the upper critical fields of a FeTe0.6Se0.4 superconductor
• Temperature dependence of lower critical field Hc1(T) shows nodeless superconductivity in FeSe
• Origin of charge transfer and enhanced electron-phonon coupling in single unit-cell FeSe films on SrTiO3
• Strong $(\pi ,0)$ spin fluctuations in $\beta$-FeSe observed by neutron spectroscopy
• Spin waves in the $(\pi ,0)$ magnetically ordered iron chalcogenide Fe${}_{1.05}$Te
• Superconducting properties of sulfur-doped iron selenide
• Magnetism Driven by Anion Vacancies in Superconducting $\alpha$--FeSe${}_{1-x}$
• Doping Driven ($\pi ,0$) Nesting and Magnetic Properties of Fe${}_{1+x}$Te Superconductors
• Dynamics and mechanism of oxygen annealing in Fe${}_{1+y}$Te${}_{0.6}$Se${}_{0.4}$ single crystal
• Growth and Superconductivity of FeSex Crystals
• Critical fields, thermally-activated transport and critical current density of beta-FeSe single crystals
• Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO${}_3$ (001): a first-principles study
• Theory of Cross Phenomena and Their Coefficients Beyond Onsager Theorem
• Evidence of local structural inhomogeneity in FeSe(1-x)Te(x) from extended x-ray absorption fine structure
• Pressure-Induced Effects on the Structure of the FeSe Superconductor
• Electric Transport of a Single Crystal Iron Chalcogenide FeSe Superconductor: Evidence of Symmetry Breakdown Nematicity and Additional Ultrafast Dirac cone-Like Carriers
• FeTe as a candidate material for new iron-based superconductor
• Topological Phases in the Single-Layer FeSe
• Antiferromagnetic ground state with pair-checkboard order in FeSe
• A comprehensive review on topological superconducting materials and interfaces
• Multiband Effect and Possible Dirac Fermions in Fe${}_{1+y}$Te${}_{0.6}$Se${}_{0.4}$
• Magnetic ordering in mackinawite (tetragonal FeS): evidence for strong itinerant spin fluctuations
• Extraordinary quasiparticle scattering and bandwidth-control by dopants in iron-based superconductors
• Multiband effects on beta-FeSe single crystals
• Quantum oscillations and upper critical magnetic field of the iron-based superconductor FeSe
• A study of electronic structure of FeSe${}_{1-x}$Te${}_x$ chalcogenides by Fe and Se K-edge x-ray absorption near edge structure measurements
• Effects of charge doping and constrained magnetization on the electronic structure of an FeSe monolayer
• Neutron scattering Measurements of the phonon density of states of FeSe${}_{1-x}$ superconductors
• Anomalous Raman scattering from phonons and electrons of superconducting FeSe${}_{0.82}$
• Successive phase transitions under high pressure in FeTe0.92
• Strong correlation and massive spectral-weight redistribution induced spin density wave in a-Fe1.06Te
• Spin glass behavior of insulating K0.8Fe2-xS2
• Calorimetric Evidence of Strong-Coupling Multiband Superconductivity in Fe(Te0.57Se0.43) Single Crystal
• Phonon, Two-Magnon and Electronic Raman Scattering of Fe1+yTe1-xSex
• Measurement of Coherent Polarons in the Strongly Coupled Antiferromagnetically Ordered Iron-Chalcogenide Fe1.02Te using Angle-Resolved Photoemission Spectroscopy
• Unabridged phase diagram for single-phased FeSexTe1-x thin films
• Electronic Structure, Topological Phase Transitions and Superconductivity in (K,Cs)xFe2Se2
• Intergrain effects in the AC susceptibility of polycrystalline LaFeAsO_{0.94}F_{0.06}: comparison with cuprate superconductors
• Muon-spin-spectroscopy study of the penetration depth of FeTe0.5Se0.5
• Electronic structure of BaCu${}_2$As${}_2$ and SrCu${}_2$As${}_2$: sp-band metals
• Anisotropy in transport and magnetic properties of K0.64Fe1.44Se2
• Effects of excess Fe on upper critical field and magnetotransport in Fe1+y(Te1-xSx)z
• Superconductivity in SnO: a Nonmagnetic Analog to Fe-based Superconductors?
• Evidence for a cos(4φ) Modulation of the Superconducting Energy Gap of Optimally Doped FeTe_{0.6}Se_{0.4} Single Crystals Using Laser Angle-Resolved Photoemission Spectroscopy
• Anion height dependence of Tc and density of states in iron based superconductors
• Metamorphoses of electronic structure of FeSe-based superconductors (Review article)
• Neutron scattering investigation of the magnetic order in single crystalline BaFe2As2
• Evolution from incoherent to coherent electronic states and its implications to superconductivity in FeTe1-xSex
• Electronic Structure of Superconducting FeSe Studied by High-Resolution Photoemission Spectroscopy
• Enhancement of Transition Temperature in FexSe0.5Te0.5 Film via Iron Vacancies
• Density Functional Study of the Over-Doped Iron Chalcogenide: TlFe${}_2$Se${}_2$ with ThCr${}_2$Si${}_2$ structure
• Resistivity and magnetoresistance of FeSe single crystals under Helium-gas pressure
• Anisotropic fluctuations and quasiparticle excitations in FeSe_0.5Te_0.5
• Disorder-driven electronic localization and phase separation in superconducting Fe1+yTe0.5Se0.5 single crystals
• Spin-phonon coupling and pressure effect in the superconductor LiFeAs : Lattice dynamics from first-principles calculations
• Anomalous dependence of the c-axis polarized Fe B${}_{1g}$ phonon mode with Fe and Se concentrations in Fe${}_{1+y}$Te${}_{1-x}$Se${}_x$
• Specific Heat Discontinuity, deltaC, at Tc in BaFe2(As0.7P0.3)2 - Consistent with Unconventional Superconductivity
• First principles study of structural, magnetic and electronic properties of CrAs
• FeTe${}_{0.55}$Se${}_{0.45}$: a multiband superconductor in the clean and dirty limit
• Ultrafast Optical Spectroscopy Evidence of Pseudogap and Electron-Phonon Coupling in an Iron-Based Superconductor KCa${}_2$Fe${}_4$As${}_4$F${}_2$
• Pressure induced ferromagnetism in antiferromagnetic Fe_1.03Te
• Charge Density Wave order and electron-phonon coupling in ternary superconductor Bi${}_2$Rh${}_3$Se${}_2$
• Magnetic Properties of Ab initio Model for Iron-Based Superconductors LaFeAsO
• Weak superconducting fluctuations and small anisotropy of the upper critical fields in an Fe1.05Te0.85Se0.15 single crystal
• Transport and pinning properties of Ag-doped FeSe0.94
• Nodes vs. minima in the energy gap of iron-pnictides from field-induced anisotropy
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• The ab initio study of unconventional superconductivity in CeCoIn${}_5$ and FeSe
• Accurate bare susceptibilities from full-potential $\text{ab initio}$ calculations
• Enhanced superconducting properties in FeCr${}_x$Se
• Effect of 3d Metal (Co and Ni) Doping on the Superconductivity of FeSe0.5Te0.5
• Robustness of superconductivity to competing magnetic phases in tetragonal FeS
• Pressure-dependent magnetization and magnetoresistivity studies on the tetragonal FeS (mackinawite): revealing its intrinsic metallic character
• X-ray absorption spectroscopy (XAS) investigation of the electronic structure of superconducting FeSex single crystals
• Impurity-induced bound states inside the superconducting gap of FeSe
• Monolayer superconductivity and tunable topological electronic structure at the Fe(Te,Se)/Bi2Te3 interface
• Evolution of superconducting and transport properties in annealed FeTe${}_{1-x}$Se${}_x$ (0.1 $\le$ $x$ $\le$ 0.4) multiband superconductors
• Superconductivity in PbO-type Fe chalcogenides
• Spin excitations and the Fermi surface of superconducting FeS
• Possible Superconductivity in Fe-Sb Based Materials: Density Functional Study of LiFeSb
• Correlation Driven Phonon Anomalies in Bulk FeSe
• Upper critical field and quantum oscillations in tetragonal superconducting FeS
• Spectral weight transfer in strongly correlated Fe${}_{1.03}$Te
• Phase diagram of Josephson junction between s and s+- superconductors in dirty limit
• Magnetic order tuned by Cu substitution in Fe1.1-zCuzTe
• Strain effects in monolayer Iron-Chalcogenide superconductors
• Investigation of Transport Properties for FeSe${}_{1-x}$Te${}_x$ Thin Films under Magnetic Fields
• Effect of nominal substitution of transition metals for excess Fe in Fe_{1+x}Se superconductor
• Flatband-Induced Itinerant Ferromagnetism in RbCo${}_2$Se${}_2$
• Structural, electronic, and dynamical properties of the tetragonal and collapsed tetragonal phases of KFe${}_2$As${}_2$
• Investigation of correlation effects in FeSe and FeTe by LDA + U method
• On the phonon dispersion relation of single-crystalline $\beta$--FeSe
• Superconductivity in LiOHFeS single crystals with a shrunk c-axis lattice constant
• Electronic structure and nematic phase transition in superconducting multi-layer FeSe films grown by pulsed laser deposition method
• Fabrication of tetragonal FeSe - FeS alloy films with high sulfur contents by alternate deposition
• LDA'+DMFT Investigation of Electronic Structure of K{1-x}Fe{2-y}Se2 Superconductor
• Importance of structural distortions in enhancement of transition temperature in FeSe${}_{1-x}$Te${}_x$ superconductors
• Competition of superconductivity with the structural transition in Mo3Sb7
• Magnetic neutron scattering studies on the Fe-based superconductor system Fe${}_{1+y}$Te${}_{1-x}$Se${}_x$
• Enhanced superconductivity and anisotropy of FeTe0.6Se0.4 single crystals with Li-NH3 intercalation
• Coexistence of localized and itinerant magnetism in intercalated iron-selenide (Li,Fe)OHFeSe
• The electronic structure of Co-substituted $\text{Fe}\text{Se}$ superconductor probed by soft X-ray spectroscopy and density functional theory
• Multipolar nematic state of nonmagnetic FeSe based on the DFT+$U$
• Dispersionless orbital excitations in (Li,Fe)OHFeSe superconductors
• Magnetism and Superconductivity of S-substituted FeTe
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• Block antiferromagnetism and possible ferroelectricity in KFe${}_2$Se${}_2$
• Neutron scattering patterns show Superconductivity in FeTe0.5Se0.5 likely results from itinerant electron fluctuations
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• Two-band Model with High Thermoelectric Power Factor and Its Application to FeSe Thin Film
• Thermoelectricity and electronic correlations enhancement in FeS by slight Se substitution
• Molecular Beam Epitaxy Growth of Tetragonal FeS Film on SrTiO3(001) Substrate
• Direct Evidence of Two Superconducting Gaps in FeSe${}_{0.5}$Te${}_{0.5}$: SnS-Andreev Spectroscopy and Lower Critical Field
• Electronic structure of ruthenium-doped iron chalcogenides
• Effect of the iron valence in the two types of layers in LiFeO${}_2$Fe${}_2$Se${}_2$
• Photoemission studies of the near Fermi level spectral weight shifts in FeSe1-xTex superconductor
• Diversified Ruderman-Kittel-Kasuya-Yosida Interactions in a Nonsymmorphic Crystal
• Superconducting Gap and Symmetry in FeSe_1-x_Te_x_ Studied by Specific Heat in Magnetic Fields
• Fluctuating Cooper pairs in FeSe at temperatures exceeding double Tc
• Interplay of electron-phonon coupling, pseudogap, and superconductivity in CsCa${}_2$Fe${}_4$As${}_4$F${}_2$ studied using ultrafast optical spectroscopy
• Microwave flux-flow Hall effect in a multi-band superconductor FeSe
• Pressure effect on superconductivity and magnetism in FeSex
• Phonon Spectra in the Parent Superconducting Iron-tuned Telluride Fe${}_{1+x}$Te from Inelastic Neutron Scattering and Ab Initio Calculations
• Josephson-frustrated superconductors in a magnetic field
• Impact of atomic defects in the electronic states of FeSe${}_{1-x}$S${}_x$ superconducting crystals
• The local atomic structure of superconducting Fe-Se-Te
• Acoustic lattice instabilities at the magneto-structural transition in Fe${}_{1.057(7)}$Te
• Removal of excess iron by annealing processes and emergence of bulk superconductivity in sulfur-substituted FeTe
• Spin-dependent conductivity of iron-based superconductors in a magnetic field
• Tetragonal-phase SnOFeSe: A possible parent compound of FeSe-based superconductor
• Interference Effect of Beam Splitter Current in Iron-Pnictide Superconductors
• Domain imaging across the magneto-structural phase transition in Fe${}_{1+y}$Te
• Stripe Antiferromagnetic Ground-State Configuration of FeSe Revealed by Density Functional Theory