Ab initio Derivation of Low-energy Model for Iron-Based Superconductors LaFeAsO and LaFePO
Kazuma Nakamura, Ryotaro Arita, Masatoshi Imada
备注：
5 pages, 3 figures, 1 table; to appear in J. Phys. Soc. Jpn. Vol. 77 No.9: Revised version contains corrected table values and discussions of quantitative accuracy of constrained random-phase approximation
Effective Hamiltonians for LaFeAsO and LaFePO are derived from the downfolding scheme based on first-principles calculations and provide insights for newly discovered superconductivity in the family of LnFeAsO$_{1-x}$F$_x$, Ln = La, Ce, Pr, Nd, Sm, and Gd. Extended Hubbard Hamiltonians for five maximally localized Wannier orbitals per Fe are constructed dominantly from five-fold degenerate iron-3$d$ bands. They contain parameters for effective Coulomb and exchange interactions screened by the polarization of other electrons away from the Fermi level. The onsite Coulomb interaction estimated as 2.2-3.3 eV is compared with the transfer integrals between the nearest-neighbor Fe-3$d$ Wannier orbitals, 0.2-0.3 eV, indicating moderately strong electron correlation. The Hund's rule coupling is found to be 0.3-0.6 eV. The derived model offers a firm basis for further studies on physics of this family of materials. The effective models for As and P compounds turn out to have very similar screened interactions with slightly narrower bandwidth for the As compound.
Photoemission spectroscopy is used to investigate the electronic structure of the newly discovered iron-based superconductors LaFeAsO_{1-x}F_x and LaFePO_{1-x}F_x. Line shapes of the Fe 2p core-level spectra suggest an itinerant character of Fe 3d electrons. The valence-band spectra are generally consistent with band-structure calculations except for the shifts of Fe 3d-derived peaks toward the Fermi level. From spectra taken in the Fe 3p -> 3d core-absorption region, we have obtained the experimental Fe 3d partial density of states, and explained it in terms of a band-structure calculation wi…
Effective low-energy Hamiltonians for several different families of iron-based superconductors are compared after deriving them from the downfolding scheme based on first-principles calculations. Systematic dependences of the derived model parameters on the families are elucidated, many of which are understood from the systematic variation of the covalency between Fe-3d and pnictogen-/chalcogen-p orbitals.
We present the first infrared and optical study in the normal state of ab-plane oriented single crystals of the iron-oxypnictide superconductor LaFePO. We find that this material is a low carrier density metal with a moderate level of correlations and exhibits signatures of electron-boson coupling. The data is consistent with the presence of coherent quasiparticles in LaFePO.
By using variational Monte Carlo method, we examine an effective low-energy model for LaFeAsO derived from an ab initio downfolding scheme. We show that quantum and many-body fluctuations near a quantum critical point largely reduce the antiferromagnetic (AF) ordered moment and the model not only quantitatively reproduces the small ordered moment in LaFeAsO, but also explains the diverse dependence on LaFePO, BaFe2As2 and FeTe. We also find that LaFeAsO is under large orbital fluctuations, sandwiched by the AF Mott insulator and weakly correlated metals. The orbital fluctuations and Dirac-cone…
We have performed a temperature-dependent angle-integrated laser photoemission study of iron oxypnictide superconductors LaFeAsO:F and LaFePO:F exhibiting critical transition temperatures (Tc's) of 26 K and 5 K, respectively. We find that high-Tc LaFeAsO:F exhibits a temperature-dependent pseudogap-like feature extending over ~0.1 eV about the Fermi level at 250 K, whereas such a feature is absent in low-Tc LaFePO:F. We also find ~20-meV pseudogap-like features and signatures of superconducting gaps both in LaFeAsO:F and LaFePO:F. We discuss the possible origins of the unusual pseudogap-like f…
We have measured the thermal conductivity of the iron pnictide superconductor LaFePO down to temperatures as low as T=60mK and in magnetic fields up to 5 T. The data shows a large residual contribution that is linear in temperature, consistent with the presence of low energy electronic quasiparticles. We interpret the magnitude of the linear term, as well as the field and temperature dependence of thermal transport in several pairing scenarios. The presence of an unusual supralinear temperature dependence of the electronic thermal conductivity in zero magnetic field, and a high scattering rate…
We report neutron inelastic scattering measurements on polycrystalline LaFePO and Sr2ScO3FeP, two members of the iron phosphide families of superconductors. No evidence is found for any magnetic fluctuations in the spectrum of either material in the energy and wavevector ranges probed. Special attention is paid to the wavevector at which spin-density-wave-like fluctuations are seen in other iron-based superconductors. We estimate that the magnetic signal, if present, is at least a factor of four (Sr2ScO3FeP) or seven (LaFePO) smaller than in the related iron arsenide and chalcogenide supercond…
In several iron-arsenide superconductors there is strong evidence for a fully gapped superconducting state consistent with either a conventional s-wave symmetry or an unusual $s_\pm$ state where there the gap changes sign between the electron and hole Fermi surface sheets. Here we report measurements of the penetration depth $λ(T)$ in very clean samples of the related iron-phosphide superconductor, LaFePO, at temperatures down to $\sim$ 100 mK. We find that $λ(T)$ varies almost perfectly linearly with $T$ strongly suggesting the presence of gap nodes in this compound. Taken together with other…
Heat capacity measurements were performed on recently discovered iron based layered superconductors, non doped LaFePO and fluorine doped LaFePO. A relatively large electronic heat capacity coefficient and a small normalized heat capacity jump at Tc = 3.3 K were observed in LaFePO. LaFePO0.94F0.06 had a smaller electronic heat capacity coefficient and a larger normalized heat capacity jump at Tc = 5.8 K. These values indicate that these compounds have strong electron electron correlation and magnetic spin fluctuation, which are the signatures of unconventional superconductivity mediated by spin…
We reiterate, in more details, our previous proposal of using quasi-particle interference to determine the pairing form factor in iron-based superconductors. We also present our functional renormalization group(FRG) results on LaFePO and Fe(Se,Te) superconductors. In particular we found that the leading pairing channel in LaFePO is nodal s$_{\pm}$, with nodes on electron Fermi surfaces. For Fe(Se,Te) system we found fully gapped s$_{\pm}$ pairing, with substantial gap anisotropy on electron Fermi surfaces, and large gap is concentrated in regions with dominant $xy$ orbital character. We furthe…
Spin fluctuations are widely believed to play an important role in the superconducting mechanisms of unconventional high-temperature superconductors. Spin fluctuations have been observed in iron-based superconductors as well. However, in some iron-based superconductors such as LaFePO$_{0.9}$, they have not been observed by inelastic neutron scattering (INS). LaFePO$_{0.9}$ is an iron-based superconductor with a low superconducting transition temperature ($T_{\rm c}$= 5 K), where line nodes are observed in the superconducting gap function. The line-node symmetry typically originates from sign r…
We report 19-F NMR investigation of the new high temperature superconductor LaFeAsO(0.89)F(0.11) (Tc ~ 28K). We demonstrate that low frequency spin fluctuations exhibit pseudo gap behavior above Tc. We also deduce the London penetration depth lambda from NMR line broadening below Tc.
We present calculations of structural and magnetic properties of the iron-pnictide superconductor LaFeAsO including electron-electron correlations. For this purpose we apply a fully charge self-consistent combination of Density-Functional Theory with the Dynamical Mean-Field theory, allowing for the calculation of total energies. We find that the inclusion of correlation effects gives a good agreement of the Arsenic z position with experimental data even in the paramagnetic (high-temperature) phase. Going to low temperatures, we study the formation of the ordered moment in the striped spin-den…
Elastic neutron scattering studies of an optimized LaFeAsO single crystal reveal that upon cooling, an onset of the tetragonal (T)-to-orthorhombic (O) structural transition occurs at $T_\texttt{S} \approx 156$ K, and it exhibits a sharp transition at $T_\texttt{P} \approx 148$ K. We argue that in the temperature range $T_\texttt{S}$ to $T_\texttt{P}$, T and O structures may dynamically coexist possibly due to nematic spin correlations recently proposed for the iron pnictides, and we attribute $T_\texttt{P}$ to the formation of long-range O domains from the finite local precursors. The antiferr…
Hydrogen (H)-doped LaFeAsO is a prototypical iron-based superconductor. However, its phase diagram extends beyond the standard framework, where a superconducting (SC) phase follows an antiferromagnetic (AF) phase upon carrier doping; instead, the SC phase is sandwiched between two AF phases appearing in lightly and heavily H-doped regimes. We performed nuclear magnetic resonance (NMR) measurements under pressure, focusing on the second AF phase in the heavily H-doped regime. The second AF phase is strongly suppressed when a pressure of 3.0 GPa is applied, and apparently shifts to a highly H-do…
We report 75As-NQR/NMR studies on the oxygen-deficient iron(Fe)-based oxypnictide superconductors LaFeAsO_{0.6} (T_c=28 K) along with the results on LaFeAsO, LaFeAsO_{0.75}(T_c=20 K) and NdFeAsO_{0.6}(T_c=53 K). Nuclear spin-lattice relaxation rate 1/T_1 of 75As NQR at zero field on LaFeAsO_{0.6} has revealed a T^3 dependence below T_c upon cooling without the coherence peak just below T_c, evidencing the unconventional superconducting state with the line-node gap. We have found an intimate relationship between the nuclear quadrupole frequencyof 75As and T_c for four samples used in this study…
Two families of high temperature superconductors whose critical temperatures are higher than 50K are known. One is the copper oxides and the other is the iron-based superconductors. Comparisons of mechanisms between these two in terms of common ground as well as distinctions will greatly help in searching for higher Tc superconductors. However, studies on mechanisms for the iron family based on first principles calculations are few. Here we first show that the superconductivity emerges in the state-of-the-art numerical calculations for an ab initio multi-orbital model of an electron-doped iron…
The nature and value of the order parameters (OPs) in the superconducting Fe-based oxypnictides REFeAsO_(1-x)F_x (RE = rare earth) are a matter of intense debate, also connected to the pairing mechanism which is probably unconventional. Point-contact Andreev-reflection experiments on LaFeAsO_(1-x)F_x gave us direct evidence of three energy scales in the superconducting state: a nodeless superconducting OP, Delta1 = 2.8-4.6 meV, which scales with the local Tc of the contact; a larger unconventional OP that gives conductance peaks at 9.8-12 meV, apparently closes below Tc and decreases on increa…
In correlated metals derived from Mott insulators, the motion of an electron is impeded by Coulomb repulsion due to other electrons. This phenomenon causes a substantial reduction in the electron's kinetic energy leading to remarkable experimental manifestations in optical spectroscopy. The high-Tc superconducting cuprates are perhaps the most studied examples of such correlated metals. The occurrence of high-Tc superconductivity in the iron pnictides puts a spotlight on the relevance of correlation effects in these materials. Here we present an infrared and optical study on single crystals of…
We report systematic 57Fe-NMR and 75As-NMR/NQR studies on an underdoped sample (T_c=20 K), an optimally doped sample (T_c=28 K), and an overdoped sample (T_c=22 K) of oxygen-deficient iron (Fe)-based oxypnictide superconductor LaFeAsO_{1-y}$. A microscopic phase separation between superconducting domains and magnetic domains is shown to take place in the underdoped sample, indicating a local inhomogeneity in association with the density distribution of oxygen deficiencies. As a result, 1/T_1T in the normal state of the superconducting domain decreases significantly upon cooling at both the Fe …
Epitaxial thin films of LaFeAsO were fabricated on MgO (001) and mixed-perovskite (La, Sr)(Al, Ta)O3 (001) single-crystal substrates by pulsed laser deposition using a Nd:YAG second harmonic source and a 10 at.% F-doped LaFeAsO disk target. Temperature dependences of the electrical resistivities showed no superconducting transition in the temperature range of 2-300 K, and were similar to those of undoped polycrystalline bulk samples. The transmittance spectrum exhibited a clear peak at ~0.2 eV, which is explained by ab-initio calculations.
Inelastic neutron scattering was performed for an iron-based superconductor LaFeAsO0.9D0.1, where most of D (deuterium) replaces oxygen, while a tiny amount goes into interstitial sites. By first-principle calculation, we characterize the interstitial sites for D (and for H slightly mixed) with four equivalent potential minima. Below the superconducting transition temperature Tc = 26 K,new excitations emerge in the range 5-15 meV, while they are absent in the reference system LaFeAsO0.9F0.1. The strong excitations at 14.5 meV and 11.1 meV broaden rapidly around 15 K and 20 K, respectively, whe…
We have studied the interplay of magnetism and superconductivity in LaFeAsO$_{1-x}$F$_x$ and Ca(Fe$_{1-x}$Co$_x$)$_2$As$_2$. While antiferromagnetic spin density wave formation is suppressed and superconductivity evolves, all samples show a doping independent strong increase of the normal state susceptibility upon heating which appears a general feature of iron pnictides. The data provide evidence for robust local antiferromagnetic correlations persisting even in the superconducting regime of the phase diagram.
An iron-based superconductor LaFeAsO$_{1-x}$H$_x$ (0 $\leq x \leq$ 0.6) undergoes two antiferromagnetic (AF) phases upon H doping. We investigated the second AF phase ($x$=0.6) using NMR techniques under pressure. At pressures up to 2 GPa, the ground state is a spin-density-wave state with a large gap; however, the gap closes at 4.0 GPa, suggesting a pressure-induced quantum critical point. Interestingly, the gapped excitation coexists with gapless magnetic fluctuations at pressures between 2 and 4 GPa. This coexistence is attributable to the lift up of the $d_{xy}$ orbital to the Fermi level,…
We study how Co- and Ni-substitution affect the electronic structure of the iron-based superconductor, LaFeAsO. We perform {\it ab initio} supercell calculations and unfold the first Brillouin zone (BZ) to calculate the spectral function in the BZ for the normal cell. The charge density distribution in real space shows that doped extra electrons are trapped around Co (Ni) atom. This seems to mean that Co(Ni)-substitution does not work as carrier doping. However, the present momentum-space analysis indicates that the Fermi-surface volume indeed expands by substitutions, which can be well descri…
We have measured element-specific Fe-phonon densities of states (Fe-PDOS) of LaFeAsO_{1-x}F_{x} (x = 0, 0.11) and La_{1-x}Ca_{x}FePO (x = 0.13) by using nuclear resonant inelastic scattering of synchrotron radiation. The Fe-PDOS of superconductor LaFeAsO_{0.89}F_{0.11} (Tc = 26 K) and that of non-superconductor LaFeAsO have similar structures to both below Tc (15 K) and above Tc (298 K) and, therefore, fluorine doping does not have notable effect on the Fe-PDOS. As for the superconductor La_{0.87}Ca_{0.13}FePO (Tc = 5.4K), the entire structure of Fe-PDOS resembles with that of LaFeAsO_{1-x}F_{…
Zero field and longitudinal field muon spin relaxation measurements have been performed in optimally doped and overdoped superconductors LaFeAsO$_{1-x}$F$_x$ in order to investigate the magnetic fluctuation over a wide range of temperature and longitudinal field. We have observed no sign of magnetic fluctuation against temperature in the muons' time window (10$^{-5}\sim$ 10$^{-9}$s). Considering the current results and other results, i.e., spin fluctuation observed by neutron scattering, pseudogap-like behaviors by NMR and photoemission spectroscopy, it is suggested that not only the spin fluc…
We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the correlated shell are constructed by projecting local orbitals onto a set of Bloch eigenstates located within a certain energy window. The screened Coulomb interaction and Hund's coupling are calculated from a first-principle constrained RPA scheme. We apply this LDA+DMFT implementation, in conjunction with continuous-time quantum Monte-Carlo, to study the electroni…
For a newly discovered iron-based high $T_c$ superconductor LaFeAsO$_{1-x}$F$_x$, we have constructed a minimal model, where inclusion of all the five Fe $d$ bands is found to be necessary. Random-phase approximation is applied to the model to investigate the origin of superconductivity. We conclude that the multiple spin fluctuation modes arising from the nesting across the disconnected Fermi surfaces realize an extended s-wave pairing, while d-wave pairing can also be another candidate.
A puzzle in the iron-based superconductor LaFeAsO_{1-x}F_x is that the magnetic moment obtained by first-principle electronic structure calculations is unexpectedly much larger than the experimentally observed one. For example, the calculated value is ~ 2.0 μ_B in the mother compound, while it is ~ 0.3 μ_B in experiments. We find that the puzzle is solved within the framework LDA + U by expanding the U value into a slightly negative range. We show U dependence of the obtained magnetic moment in both the undoped x=0.0 and doped x = 0.125. These results reveal that the magnetic moment is drastic…
LDA+DMFT (Local Density Approximation combined with Dynamical Mean-Field Theory) computation scheme has been used to calculate spectral properties of LaFeAsO -- the parent compound for new high-T$_c$ iron oxypnictides. Coulomb repulsion $U$ and Hund's exchange $J$ parameters for iron 3d electrons were calculated using \textit {first principles} constrained density functional theory scheme in Wannier functions formalism. Resulting values strongly depend on the number of states taken into account in calculations: when full set of O-$2p$, As-$4p$, and Fe-3d orbitals with corresponding bands are i…
By using a two-step method, we successfully synthesized the iron based new superconductor LaFeAsO_{0.9}F_{0.1-δ}$. The resistive transition curves under different magnetic fields were measured, leading to the determination of the upper critical field Hc2(T) of this new superconductor. The value of Hc2 at zero temperature is estimated to be about 50 Tesla roughly. In addition, the Hall effect and magnetoresistance were measured in wide temperature region. A negative Hall coefficient R_H has been found, implying a dominant conduction mainly by electron-like charge carriers in this material. The …
Here, we investigated the interrelationship between pressure and correlation in the LaFeAsO compound by the density functional theory method combined with the dynamical mean field theory (DFT+DMFT) method. The spectral function and the occupation number (ON) of Fe-3d orbitals at different pressures were extracted from the calculations, and the importance of the role of correlation in superconductivity in iron-based compounds was indicated. The measured ON of Fe-3d orbitals demonstrated charge transfer between them and also the crucial role of the Fe-3dxy (xy) orbital in superconductivity in th…
We perform transport measurements and band structure calculations of electron-doped LaFeAsO1-xHx over a wide range of x from 0.01 to 0.66. The T^2 and sqrt(T) dependency of the resistivity are observed at x ~ 0.17 and 0.41, respectively. The sign change of RH without opening of the spin-density-wave gap for 0.45 < x < 0.58 and T < TN as well as the calculated non-nested Fermi surface at x = 0.5 indicate the more localized nature of the AF2 as compared to spin density wave phase at non-doped sample. Considering the results from band calculations and the finite size of Hund' s rule coupling, the…
We report the results of $^{77}$Se--nuclear magnetic resonance (NMR) in $α$-FeSe, which exhibits a similar crystal structure to the LaFeAsO$_{1-x}$F$_x$ superconductor and shows superconductivity at 8 K. The nuclear-spin lattice relaxation rate $1/T_1$ shows $T^3$ behavior below the superconducting transition temperature $T_c$ without a coherence peak. The $T_1T=$ const. behavior, indicative of the Fermi liquid state, can be seen in a wide temperature range above $T_c$. The superconductivity in $α$-FeSe is also an unconventional one as well as LaFeAsO$_{1-x}$F$_x$ and related materials. The Fe…
Nuclear magnetic resonance (NMR) measurements of an iron (Fe)-based superconductor LaFeAsO_{1-x}F_x (x = 0.08 and 0.14) were performed at ambient pressure and under pressure. The relaxation rate 1/T_1 for the overdoped samples (x = 0.14) shows T-linear behavior just above T_c, and pressure application enhances 1/T_1T similar to the behavior of T_c. This implies that 1/T_1T = constant originates from the Korringa relation, and an increase in the density of states at the Fermi energy D(E_F) leads to the enhancement of T_c. In the underdoped samples (x = 0.08), 1/T_1T measured at ambient pressure…
First principles constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund's exchange J parameters for iron 3d electrons in LaFeAsO. Results strongly depend on the basis set used in calculations: when O-2p, As-4p, and Fe-3d orbitals and corresponding bands are included, computation results in U=3-4 eV, however, with the basis set restricted to Fe-3d orbitals and bands only, computation gives parameters corresponding to F^0=0.8 eV, J=0.5 eV. LDA+DMFT (the Local Density Approximation combined with the Dynamical Mean-Field …
To perform a local orbital analysis of electronic and magnetic interactions, we construct the Wannier functions (WFs) of the Fe $3d$ orbitals in the parent compound of the recently discovered iron pnictide superconductors, LaFeAsO, and a comparison material LaFePO. Comparing the WFs for the stripe antiferromagnetic order with those for no magnetic order, the difference is a significant spreading (``{\it de}localization'') of specifically the $d_{xy}$ and $d_{xz}$ (but not $d_{yz}$) WFs, where parallel Fe spins lie along the $x$ direction. The WF basis gives a tight-binding representation of th…
The electronic structures of the iron-based superconductors have been intensively studied by using angleresolved photoemission spectroscopy (ARPES). A considerable amount of research has been focused on the LaFeAsO family, showing the highest transition temperatures, where previous ARPES studies have found much larger Fermi surfaces than bulk theoretical calculations would predict. The discrepancy has been attributed to the presence of termination-dependent surface states. Here, using photoemission spectroscopy with a sub-micron focused beam spot (nano-ARPES) we have successfully measured the …
Iron arsenide superconductors based on the material LaFeAsO1-xFx are characterized by a two-dimensional Fermi surface (FS) consisting of hole and electron pockets yielding structural and antiferromagnetic transitions at x = 0. Electron doping by substituting O2- with F- suppresses these transitions and gives rise to superconductivity with a maximum Tc = 26 K at x = 0.1. However, the over-doped region cannot be accessed due to the poor solubility of F- above x = 0.2. Here we overcome this problem by doping LaFeAsO with hydrogen. We report the phase diagram of LaFeAsO1-xHx (x < 0.53) and, in add…
We present the first comprehensive derivation of the intrinsic electronic phase diagram of the iron-oxypnictide superconductors in the normal state based on the analysis of the electrical resistivity $ρ$ of both LaFeAsO$_{1-x}$F$_x$ and SmFeAsO$_{1-x}$F$_x$ for a wide range of doping. Our data give clear-cut evidence for unusual normal state properties in these new materials. In particular, the emergence of superconductivity at low doping levels is accompanied by distinct anomalous transport behavior in $ρ$ of the normal state which is reminiscent of the spin density wave (SDW) signature in th…
We study the effect of the lattice structure on the spin-fluctuation mediated superconductivity in the iron pnictides adopting the five-band models of several virtual lattice structures of LaFeAsO as well as actual materials such as NdFeAsO and LaFePO obtained from the maximally-localized Wannier orbitals. Random phase approximation is applied to the models to solve the Eliashberg equation. This reveals that the gap function and the strength of the superconducting instability are determined by the cooperation or competition among multiple spin fluctuation modes arising from several nestings am…
We discuss the novel superconducting characteristics and unusual normal-state properties of iron (Fe)-based pnictide superconductors REFeAsO$_{1-y}$ (RE=La,Pr,Nd) and Ba$_{0.6}$K$_{0.4}$Fe$_2$As$_2$($T_{c}=$ 38 K) by means of $^{57}$Fe-NMR and $^{75}$As-NQR/NMR. In the superconducting state of LaFeAsO$_{0.7}$ ($T_{c}=$ 28 K), the spin component of the $^{57}$Fe-Knight shift decreases to almost zero at low temperatures, which provide firm evidence of the superconducting state formed by spin-singlet Cooper pairing. The nuclear spin-lattice relaxation rates $(1/T_{1})$ in LaFeAsO$_{0.7}$ and Ba$_…
We determine the nature of the magnetic quantum critical point in the doped LaFeAsO using a set of constrained density functional calculations that provide ab initio coefficients for a Landau order parameter analysis. The system turns out to be remarkably close to a quantum tricritical point, where the nature of the phase transition changes from first to second order. We compare with the effective field theory and discuss the experimental consequences.
The 1111-type iron-based superconductor LnFeAsO1-xFx (Ln stands for lanthanide) is the first material with a Tc above 50 K, other than cuprate superconductors. Electron doping into LaFeAsO by H, rather than F, revealed a double-dome-shaped Tc-x diagram, with a first dome (SC1, 0.05<x<0.20) and a second dome (SC2, 0.2<x<0.5). Here, we report the Tc for the whole hydrogen-doping range in LaFeAsO1-xHx under pressures of up to 19 GPa. Tc rises to 52 K at 6 GPa for the Tc-valley composition between the two Tc domes. This is the first instance of the Tc exceeding 50 K in La-1111-type iron-based supe…
An optimally doped iron-based superconductor LaFeAsO$_{0.92}$F$_{0.08}$ with $T_c = 29$ K has been studied by inelastic powder neutron scattering. The magnetic excitation at $Q=1.15$ Å$^{-1}$ is enhanced below $T_c$, leading to a peak at $E_{res}\sim13$ meV as the resonance mode, in addition to the formation of a gap at low energy below the crossover energy $Δ_{c}\sim10 meV$. The peak energy at $Q=1.15$ Å$^{-1}$ corresponds to $5.2 k_B T_c$ in good agreement with the other values of resonance mode observed in the various iron-based superconductors, even in the high-$T_c$ cuprates. Although the…
Study of superconductivity in layered iron-based materials was initiated in 2006 by Hosono's group, and boosted in 2008 by the superconducting transition temperature, Tc, of 26 K in LaFeAsO1-xFx. Since then, enormous researches have been done on the materials, with Tc reaching as high as 55 K. Here, we review briefly experimental and theoretical results on atomic and electronic structures and magnetic and superconducting properties of FeAs-based superconductors and related compounds. We seek for clues for unconventional superconductivity in the materials.
We measured the electronic structure of an iron arsenic parent compound LaFeAsO using angle resolved photoemission spectroscopy (ARPES). By comparing with a full-potential Linear Augmented PlaneWave calculation we show that the extra large Gamma hole pocket measured via ARPES comes from electronic structure at the sample surface. Based on this we discuss the strong polarization dependence of the band structure and a temperature-dependent hole-like band around the M point. The two phenomena give additional evidences for the existence of the surface-driven electronic structure.
The wave-vector (q) and doping dependences of the magnetic energy, iron moment, and effective exchange interactions in LaFeAsO, BaFe2As2, and SrFe2As2\ are studied by self-consistent LSDA calculations for co-planar spin spirals. For the undoped compounds, the calculated total energy, E(q), reaches its minimum at q corresponding to stripe anti-ferromagnetic order. In LaFeAsO, this minimum becomes flat already at low levels of electron-doping and shifts to an incommensurate q at delta=0.2, where delta is the number of additional electrons (delta>0) or holes (delta<0) per Fe. In BaFe2As2 and SrFe…
Orbital polarization and electronic correlation are two essential aspects in understanding the normal state and superconducting properties of multiorbital FeAs-based superconductors. In this Letter, we present a systematical study on the orbital polarization of iron pnictides from weak to strong Coulomb correlations within the KRSB approach. The magnetic phase diagram of the two-orbital model for LaFeAsO clearly shows that the striped antiferromagnetic metallic phase with considerable orbital polarization exists over a wide doping range. The reversal of the orbital polarization occurs in the i…
We report $^{57}$Fe-NMR studies on the oxygen-deficient iron (Fe)-based oxypnictide superconductor LaFeAsO$_{0.7}$ ($T_{c}=$ 28 K) enriched by $^{57}$Fe isotope. In the superconducting state, the spin component of $^{57}$Fe-Knight shift $^{57}K$ decreases almost to zero at low temperatures and the nuclear spin-lattice relaxation rate $^{57}(1/T_{1})$ exhibits a $T^{3}$-like dependence without the coherence peak just below $T_{c}$, which give firm evidence of the unconventional superconducting state formed by spin-singlet Cooper pairing. All these events below $T_c$ are consistently argued in t…
The nature of the pairing state in iron-based superconductors is the subject of much debate. Here we argue that in one material, the stoichiometric iron pnictide KFe2As2, there is overwhelming evidence for a d-wave pairing state, characterized by symmetry-imposed vertical line nodes in the superconducting gap. This evidence is reviewed, with a focus on thermal conductivity and the strong impact of impurity scattering on the critical temperature Tc. We then compare KFe2As2 to Ba0.6K0.4Fe2As2, obtained by Ba substitution, where the pairing symmetry is s-wave and the Tc is ten times higher. The t…
Recent several experiments revealed that novel bipartite magnetic/superconducting phases widely exist in iron pnictides and chalcogenides. Nevertheless, the origin of the two-dome superconducting phases in iron-based compounds still remains unclear. Here we theoretically investigated the electronic structures, magnetic and superconducting properties of three representative iron-based systems, i.e. LaFeAsO1-xHx, LaFeAs1-xPxO and KFe2As2. We found that in addition to the degenerate in-plane anisotropic xz/yz orbitals, the quasi-degenerate in-plane isotropic orbitals drive these systems entering …
We have investigated the electronic structure of LaFeAsO$_{1-x}$F$_{x}$ (x = 0; 0.1; 0.2) by angle-integrated photoemission spectroscopy and local density approximation (LDA) based band structure calculations. The valence band consists of a low energy peak at E = -0.25 eV and a broad structure around E = -5 eV in qualitative agreement with LDA. From the photon energy dependence of these peaks we conclude that the former derives almost exclusively from Fe 3d states. This constitutes experimental evidence for the strong iron character of the relevant states in a broad window around EF and confir…
The ternary iron arsenide BaFe2As2 with the tetragonal ThCr2Si2-type structure exhibits a spin density wave (SDW) anomaly at 140 K, very similar to LaFeAsO, the parent compound of the iron arsenide superconductors. BaFe2As2 is a poor Pauli-paramagnetic metal and undergoes a structural and magnetic phase transition at 140 K, accompanied by strong anomalies in the specific heat, electrical resistance and magnetic susceptibility. In the course of this transition, the space group symmetry changes from tetragonal (I4/mmm) to orthorhombic (Fmmm). 57Fe Moessbauer spectroscopy experiments show a singl…
The newly discovered iron-based superconductors have triggered renewed enormous research interest in the condensed matter physics community. Nuclear magnetic resonance (NMR) is a low-energy local probe for studying strongly correlated electrons, and particularly important for high-$T_{\rm C}$ superconductors. In this paper, we review NMR studies on the structural transition, antiferromagnetic order, spin fluctuations, and superconducting properties of several iron-based high-$T_{\rm C}$ superconductors, including LaFeAsO$_{1-x}$F$_x$, LaFeAsO$_{1-x}$, BaFe$_2$As$_2$, Ba$_{1-x}$K$_x$Fe$_2$As$_2…
Inelastic neutron scattering measurements demonstrate that the magnetic interactions in antiferromagnetic LaFeAsO are two-dimensional. Spin wave velocities within the Fe layer and the magnitude of the spin gap are similar to the \textit{A}Fe$_2$As$_2$ based materials. However, the ratio of interlayer and intralayer exchange is found to be less than $\sim 10^{-4}$ in LaFeAsO, very similar to the cuprates, and $\sim$ 100 times smaller than that found in \textit{A}Fe$_2$As$_2$ compounds. The results suggest that the effective dimensionality of the magnetic system is highly variable in the parent …
