We study a four band model for iron-based superconductors within local density approximation + dynamical mean field theory (LDA+DMFT). This successfully reproduces the results of models which take As p degrees of freedom explicitly into account and has several physical advantages over the standard five d-band model. Our findings reveal that the new superconductors are more strongly correlated than their single-particle properties suggest. Two-particle correlation functions unveil the dichotomy between local and ordered magnetic moments in these systems, calling for further experiments to better resolve the short time scale spin dynamics.
We examine electronic states of antiferromagnetic phase in iron pnictides by mean-field calculations of the optical conductivity. We find that a five-band model exhibiting a small magnetic moment, inconsistent with the first-principles calculations, reproduces well the excitation spectra characterized by a multi-peak structure emerging below the Néel temperature at low energy, together with an almost temperature-independent structure at high energy. Investigating the interlayer magnetoresistance for this model, we also predict its characteristic field dependence reflecting the Fermi surface.
We use inelastic neutron scattering to show that the spin waves in the iron chalcogenide Fe$_{1.05}$Te display novel dispersion clearly different from those in the related iron pnictide systems. By fitting the spin waves to a Heisenberg Hamiltonian, we extract magnetic exchange couplings that are dramatically different from both predictions by density functional calculations and measurements on the iron pnictide CaFe$_2$As$_2$. While the nearest-neighbor exchange couplings in CaFe$_2$As$_2$ and Fe$_{1.05}$Te are quite different, their next-nearest-neighbor exchange couplings are similar. These…
We show that the complicated band reconstruction near Fermi surfaces in the magnetically ordered state of iron-pnictides observed by angle-resolved photoemission spectroscopies (ARPES) can be understood in a meanfield level if the \emph{intrinsic unit cell doubling} due to As atoms is properly considered as shown in the recently constructed S$_{4}$ microscopic effective model. The (0,$π$) or ($π$,0) col-linear antiferromagnetic (C-AFM) order does not open gaps between two points at Fermi surfaces linked by the ordered wave vector but forces a band reconstruction involving four points in unfold…
We study a model of a stripe ordered doped antiferromagnet consisting of coupled Hubbard ladders which can be tuned from quasi-one-dimensional to two-dimensional. We solve for the magnetization and charge density on the ladders by Hartree-Fock theory and find a set of solutions with lightly doped ``spin-stripes'' which are antiferromagnetic and more heavily doped anti-phase ``charge-stripes''. Both the spin- and charge-stripes have electronic spectral weight near the Fermi energy but in different regions of the Brillouin zone; the spin-stripes in the ``nodal'' region, near (π/2,π/2), and the c…
It was observed recently (K. Shigekawa et al, PNAS 116, 2470 (2019)) that while monolayer iron chalcigenide FeSe on SrTiO3 (STO) substrate has a very high critical temperature, its chemical and structural "twin" material FeS=STO has a very low Tc if any. To explain this the substrate interfacial phonon model of superconductivity in iron chalcogenides is further developed. The main glue is the oxygen ion (60mev) vibrations longitudinal optical (LO) mode. The mode propagates mainly in the TiO2 layer adjacent to the monolayer (and genrally present also in similar highly polarized ionic crystals l…
Using a local real-space microscopy probe, we discover evidence of nanoscale interlayer defects along the c-crystallographic direction in BaFe2As2 (122) based iron-arsenide superconductors. We find ordered 122 atomic arrangements within the ab-plane, and within regions of ~10 to 20 nm size perpendicular to this plane. While the FeAs substructure is very rigid, Ba ions are relatively weakly bound and can be displaced from the 122, forming stacking faults resulting in the physical separation of the 122 between adjacent ordered domains. The evidence for interlayer defects between the FeAs superco…
A Heisenberg model over the square lattice recently introduced by Si and Abrahams to describe local-moment magnetism in the new class of Fe-As high-Tc superconductors is analyzed in the classical limit and on a small cluster by exact diagonalization. In the case of spin-1 iron atoms, large enough Heisenberg exchange interactions between neighboring spin-1/2 moments on different iron 3d orbitals that frustrate true magnetic order lead to hidden magnetic order that violates Hund's rule. It accounts for the low ordered magnetic moment observed by elastic neutron diffraction in an undoped parent c…
We investigate the electronic structure of the ternary iron selenide K$_{y}$% Fe$_{1.6}$Se$_{2}$ by considering the spatial symmetry of the $\sqrt{5}% \times \sqrt{5}$ vacancy ordered structure. Based on three orbitals of $% t_{2g}$, which are believed to play major physics in iron-based superconductors, an effective two-dimensional tight binding Hamiltonian is constructed with the vacancy ordered structure being explicitly included. It is shown that the constructed band model, when combined with generalized Hubbard interactions, yields a spin susceptibility which exhibits both the block-check…
Based on an effective 12-orbital tight-binding model, we examine the superconducting states induced by the antiferromagnetic fluctuations for iron-vacancy-ordered A$_{y}$Fe$_{2-x}$Se$_{2}$. It is shown that due to the broken reflection symmetry induced by the iron vacancies, new superconducting states with $C_{4h}$ symmetry emerge. In particular, we show that in the $C_{4h}$ symmetry, symmetric axes of the pairing momenta do not need to coincide with axes of the unit cell. As a result, in addition to the magnitude of the pairing gap, the relative orientation of the pairing wave function to the…
Since 2008, many new families of iron-based high temperature (high-$T_c$) superconductors have been discovered \cite{Hosono,ChenXH,FeTe,ChenXL}. Unlike all parent compounds of cuprates that share a common antiferromagnetically (AF) ordered ground state, those of iron-based superconductors exhibit many different AF ordered ground states, including collinear-AF (CAF) state in ferropnictides \cite{caf}, bicollinear-AF (BCAF) state in 11-ferrochalcogenide $FeTe$ \cite{bcaf,bcaf2}, and block-AF (BAF) state in 122-ferrochalcogenide $K_{0.8}Fe_{1.6}Se_2$ \cite{baf}. While the universal presence of an…
In order to unravel a role of doping in the iron-based superconductors, we investigated the in-plane resistivity for BaFe$_2$As$_2$ doped at either of the three different lattice sites, Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$, BaFe$_2$(As$_{1-x}$P$_x$)$_2$, and Ba$_{1-x}$K$_x$Fe$_2$As$_2$, focusing on the doping effect in the low-temperature antiferromagnetic/orthorhombic (AFO) phase. A major role of doping in the high-temperature paramagnetic/tetragonal (PT) phase is known to change the Fermi surface by supplying charge carriers or by exerting chemical pressure. In the AFO phase, we found a clear corr…
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…
High-temperature superconductivity is closely adjacent to a long-range antiferromagnet, which is called a parent compound. In cuprates, all parent compounds are alike and carrier doping leads to superconductivity, so a unified phase diagram can be drawn. However, the properties of parent compounds for iron-based superconductors show significant diversity and both carrier and isovalent dopings can cause superconductivity, which casts doubt on the idea that there exists a unified phase diagram for them. Here we show that the ordered moments in a variety of iron pnictides are inversely proportion…
The nature of metallicity and the level of electronic correlations in the antiferromagnetically ordered parent compounds are two important open issues for the iron-based superconductivity. We perform a temperature-dependent angle-resolved photoemission spectroscopy study of Fe1.02Te, the parent compound for iron chalcogenide superconductors. Deep in the antiferromagnetic state, the spectra exhibit a "peak-dip-hump" line shape associated with two clearly separate branches of dispersion, characteristics of polarons seen in manganites and lightly-doped cuprates. As temperature increases towards t…
A microscopic model for the FeAs plane in the newly discovered Iron-based superconductors is proposed with the emphasis on the role of the orbital degeneracy between the Fe $3d_{xz}$ and $3d_{yz}$ orbital in the crystal field environment. The model predicts commensurate antiferromagnetic ordered ground state for the parent compounds and a d-wave superconducting ground state at finite doping. Inter-orbital couplings plays an interesting role in enhancing both orders. Correlated variational wave functions are proposed for both ordered phases.
The electronic structure of the vacancy-ordered K$_{0.5}$Fe$_{1.75}$Se$_2$ iron-selenide compound (278 phase) is studied using the first-principles density functional method. The ground state of the 278 phase is stripe-like antiferromagnetic, and its bare electron susceptibility shows a large peak around $(π, π)$ in the folded Brillouin zone. Near Fermi level, the density of states are dominated by the Fe-3d orbitals, and both electron-like and hole-like Fermi surfaces appear in the Brillouin zone. Unfolded band structure shows limited similarities to a hole doped 122 phase. With 0.1e electron…
By the first-principles electronic structure calculations, we find that the ground state of the Fe-vacancies ordered TlFe$_{1.5}$Se$_2$ is a quasi-two-dimensional collinear antiferromagnetic semiconductor with an energy gap of 94 meV, in agreement with experimental measurements. This antiferromagnetic order is driven by the Se-bridged antiferromagnetic superexchange interactions between Fe moments. Similarly, we find that crystals AFe$_{1.5}$Se$_2$ (A=K, Rb, or Cs) are also antiferromagnetic semiconductors but with a zero-gap semiconducting state or semimetallic state nearly degenerated with t…
By applying density functional theory calculations to iron chalcogenides, we find that magnetic order in Fe$_{1+y}$Te and magnetic instability at $(π,π)$ in K$_y$Fe$_2$Se$_2$ are controlled by interstitial and interlayer cations, respectively. While in Fe$_{1+y}$Te, magnetic phase transitions occur among collinear, exotic bicollinear and plaquette-ordered antiferronmagnetic states when the height of interstitial irons measured from iron plane or the concentration of interstitial irons is varied, the magnetic instability at $(π,π)$ which is believed to be responsible for the Cooper pairing in i…
The magnetic properties of iron-arsenides are investigated using the LSDA+U approach. In addition to one high moment state, we find that a positive U also produces two low moment states with m~0.4 $μ_{B}$ and m~1.0 $μ_{B}$. The electronic structures indicate that the low moment states originate in the strong orbital hybridization between antiferromagnetic Fe neighbors. Therefore, the geometry of the FeAs4 tetrahedron is crucial to the low moment states, which is the key to understand the negative pressure coefficient of Tc in LiFeAs. Finally, our theory suggests that the superconducting phase …
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…
Single crystal neutron diffraction is combined with synchrotron x-ray scattering to identify the different superlattice phases present in $Cs_{0.8}Fe_{1.6}Se_2$. A combination of single crystal refinements and first principles modelling are used to provide structural solutions for the $\sqrt{5}\times\sqrt{5}$ and $\sqrt{2}\times\sqrt{2}$ superlattice phases. The $\sqrt{5}\times\sqrt{5}$ superlattice structure is predominantly composed of ordered Fe vacancies and Fe distortions, whereas the $\sqrt{2}\times\sqrt{2}$ superlattice is composed of ordered Cs vacancies. The Cs vacancies only order wi…
Variant approaches, either based on the Fermi surface nesting or started from the proximity to a Mott-insulator, were proposed to elucidate the physics in iron pnictides, but no consensus has been reached. A fundamental problem concerns the nature of their 3d electrons. Here we report the magnetoresistivity (ρ_xx) and the Hall resistivity (ρ_xy) of Ba(Fe1-xCox)2As2 (x=0 and 0.05) in a magnetic field of up to 55T. The magnetic transition is extremely robust against magnetic field, giving strong evidence that the magnetic ordering is formed by local moments. The magnetic state is featured with a…
Neutron diffraction and small angle scattering experiments have been carried out on the double-isotopic polycrystalline sample (7Li0.82Fe0.18OD)FeSe. Profile refinements of the diffraction data establish the composition and reveal an essentially single phase material with lattice parameters of a= 3.7827 Å and c= 9.1277 Å at 4 K, in the ferromagnetic-superconductor regime, with a bulk superconducting transition of TC = 18 K. Small angle neutron scattering (SANS) measurements in zero applied field reveal the onset of ferromagnetic order below TF ~ 12.5 K, with a wave vector and temperature depen…
We present results of LDA calculations (band structure, densities of states, Fermi surfaces) for possible iron based superconductor BaFe2Se3 (Ba123) in normal (paramagnetic) phase. Results are briefly compared with similar data on prototype BaFe2As2 and (K,Cs)Fe2Se2 superconductors. Without doping this system is antiferromagnetic with T_N^{exp}~250K and rather complicated magnetic structure. Neutron diffraction experiments indicated the possibility of two possible spin structures (antiferromagnetically ordered "plaquettes" or "zigzags"), indistinguishable by neutron scattering. Using LSDA calc…
Two iron-chalcogenide superconductors Li(x)[C5H5N](y)Fe(2-z)Se2 and Cs(x)Fe(2-z)Se2 in the as-prepared and annealed state have been investigated by means of the Moessbauer spectroscopy versus temperature. Multi-component spectra are obtained. One can see a non-magnetic component due to iron located in the unperturbed Fe-Se sheets responsible for superconductivity. Remaining components are magnetically ordered even at room temperature. There is some magnetically ordered iron in Fe-Se sheets perturbed by presence of the iron vacancies. Additionally, one can see iron dispersed between sheets in t…
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…
Sublattice Dichotomy in Monolayer FeSe Superconductor
Tsinghua University（清华大学）；Quantum Science Center of Guangdong-Hong Kong-Macao Greater Bay Area（粤港澳大湾区量子科学中心）；Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；University of Chinese Academy of Sciences（中国科学院大学）；Frontier Science Center for Quantum Information（量子信息前沿科学中心）；Southern University of Science and Technology（南方科技大学）；Shanghai Jiao Tong University（上海交通大学）；New Cornerstone Science Laboratory（新基石科学实验室）
We report zero field muon spin relaxation (muSR) measurements on RFeAsO with R = La, Ce, Pr, and Sm. We study the interaction of the FeAs and R (rare earth) electronic systems in the non superconducting magnetically ordered parent compounds of RFeAsO{1-x}Fx superconductors via a detailed comparison of the local hyperfine fields at the muon site with available Moessbauer spectroscopy and neutron scattering data. These studies provide microscopic evidence of long range commensurate magnetic Fe order with the Fe moments not varying by more than 15 % within the series RFeAsO with R = La, Ce, Pr, a…
We show that features of the dynamical spin susceptibility can unambiguously distinguish between different pairing symmetries of the superconducting state in iron-based superconductors. A magnetic resonance is a unique feature for the extended $s_{x^2y^2}$-wave $\cos k_x\cos k_y$ pairing symmetry. It is present in the pure superconducting (SC) state, but weakens in the mixed SC and magnetically ordered state. We calculate the the RPA correction to the NMR spin relaxation rate $1/T_1$ and the Knight shift in the above states and show a good agreement with experimental results. Moreover, we argu…
We review neutron scattering investigations of the crystal structures, magnetic structures, and spin dynamics of the iron-based RFe(As,P)O (R=La, Ce, Pr, Nd), (Ba,Sr,Ca)Fe2As2, and Fe1+x(Te-Se) systems. On cooling from room temperature all the undoped materials exhibit universal behavior, where a tetragonal-to-orthorhombic/monoclinic structural transition occurs, below which the systems become antiferromagnets. For the first two classes of materials the magnetic structure within the a-b plane consists of chains of parallel Fe spins that are coupled antiferromagnetically in the orthogonal direc…
We report long-range ordered antiferromagnetism concomitant with local iron displacements in the spin-ladder compound BaFe$_2$Se$_3$. Short-range magnetic correlations, present at room temperature, develop into long-range antiferromagnetic order below T$_N$ = 256 K, with no superconductivity down to 1.8 K. Built of ferromagnetic Fe$_4$ plaquettes, the magnetic ground state correlates with local displacements of the Fe atoms. These iron displacements imply significant magnetoelastic coupling in FeX$_4$-based materials, an ingredient hypothesized to be important in the emergence of superconducti…
We study the correlation effects on the electronic structure and spin density wave order in Fe-pnictides. Using the multiorbital Hubbard model and Gutzwiller projection, we show that nonperturbative correlation effects are essential to stabilize the metallic spin density wave phase for the intermediate correlation strengths appropriate for pnictides. We find that the ordered moments depend sensitively on the Hund's rule coupling $J$ but weakly on the intraorbital Coulomb repulsion $U$, varying from $0.3μ_B$ to $1.5μ_B$ in the range $J=0.3\sim0.8$ eV for $U=3\sim4$ eV. We obtain the phase diagr…
The parent compound of an unconventional superconductor must contain unusual correlated electronic and magnetic properties of its own. In the high-Tc potassium intercalated FeSe, there has been significant debate regarding what the exact parent compound is. Our studies unambiguously show that the Fe-vacancy ordered K2Fe4Se5 is the magnetic, Mott insulating parent compound of the superconducting state. Non-superconducting K2Fe4Se5 becomes a superconductor after high temperature annealing, and the overall picture indicates that superconductivity in K2-xFe4+ySe5 originates from the Fe-vacancy ord…
The degree of electron correlations remains a central issue in the iron-based superconductors. The parent iron pnictides are antiferromagnetic, and their bad-metal behavior has been interpreted in terms of proximity to a Mott transition. We study such a transition in multi-orbital models on modulated lattices containing an ordered pattern of iron vacancies, using a slave-rotor method. We show that the ordered vacancies lead to a band-narrowing, which pushes the system to the Mott insulator side. This effect is proposed to underlie the insulating behavior observed in the parent compounds of the…
The iron pnictide and chalcogenide compounds are a subject of intensive investigations due to their high temperature superconductivity.\cite{a-LaFeAsO} They all share the same structure, but there is significant variation in their physical properties, such as magnetic ordered moments, effective masses, superconducting gaps and T$_c$. Many theoretical techniques have been applied to individual compounds but no consistent description of the trends is available \cite{np-review}. We carry out a comparative theoretical study of a large number of iron-based compounds in both their magnetic and param…
The underdoped phase diagram of the iron-based superconductors exemplifies the complexity common to many correlated materials. Indeed, multiple ordered states that break different symmetries but display comparable transition temperatures are present. Here, we argue that such a complexity can be understood within a simple unifying framework. This framework, built to respect the symmetries of the non-symmorphic space group of the FeAs/Se layer, consists of primary magnetically-ordered states and their vestigial phases that intertwine spin and orbital degrees of freedom. All vestigial phases have…
Since the discovery of superconductivity at 26 K in oxy-pnictide LaFeAsO1-xFx, enormous interests have been stimulated in the field of condensed matter physics and material sciences. Among the many kind of structures in the iron pnictide superconductors, FeSe with the PbO structure has received special attention since there is not poisonous pnictogen element in chemical composition and its structure is the simplest one. However, the superconducting transition temperature (Tc) in iron chalcogenide compounds is not enhanced as high as other iron pnictide superconductors under ambient pressure un…
We study the electronic states and the superconductivity in the two-dimensional 16-band d-p model coupled with A1g, B1g and Eg local phonons and obtain the rich phase diagram including the magnetic, charge and orbital ordered phases on the parameter plane of the Coulomb and electron-phonon interactions. When the electron-phonon interaction is dominant, the charge fluctuations induce the s++ wave superconductivity, while when the Coulomb interaction is dominant, the magnetic fluctuations induce the s+- wave superconductivity. Remarkably, the orbital fluctuations are enhanced due to the cooperat…
With single crystal X-ray diffraction studies, we compare the structures of three sample showing optimal superconductivity, K0.774(4)Fe1.613(2)Se2, K0.738(6)Fe1.631(3)Se2 and Cs0.748(2)Fe1.626(1)Se2. All have an almost identical ordered vacancy structure with a ({\sqrt}5 x {\sqrt}5 x 1) super cell. The tetragonal unit cell, space group I4/m, possesses lattice parameters at 250K of a = b = 8.729(2) Å and c = 14.120(3) Å, a = b = 8.7186(12) Å and c = 14.0853(19) Å and at 295 K, a = b = 8.8617(16) Å and c = 15.304(3) Å for the three crystals, respectively. The structure contains two iron sites; o…
A1-xFe2-ySe2 (A = K, Cs, Rb, Tl) are recently discovered iron-based superconductors with critical temperatures (Tc) ranging up to 32 K. Their parent phases have unique properties when compared with other iron-based superconductors; e.g., their crystal structures include ordered Fe vacancies, their normal states are antiferromagnetic (AFM) insulating phases, and they have extremely high Néel transition temperatures. However, control of carrier doping into the parent AFM insulators has been difficult due to their intrinsic phase separation. Here, we fabricated an Fe-vacancy-ordered TlFe1.6Se2 in…
The recently discovered iron arsenide superconductors, which display superconducting transition temperatures as high as 55 K, appear to share a number of general features with high-Tc cuprates, including proximity to a magnetically ordered state and robustness of the superconductivity in the presence of disorder. Here we show that superconductivity in Fe1+dSe, the parent compound of the superconducting arsenide family, is destroyed by very small changes in stoichiometry. Further, we show that non-superconducting Fe1+dSe is not magnetically ordered down to low temperatures. These results sugges…
In this paper we study an effective model for the normal state of iron-based superconductors. It has separate, but interacting itinerant and localized degrees of freedom, originating from the d_xz and d_yz, and from d_xy iron orbitals respectively. At low temperatures, below a mean-field phase transition, these different states condense together in an excitonic order parameter. We show that at even lower temperature, after another phase transition, this ordered state can spontaneously break the C_4 lattice symmetry and become nematic. We propose this mechanism as an explanation of the tendency…
The discovery of high-temperature (Tc) superconductivity in monolayer FeSe on SrTiO3 raised a fundamental question whether high Tc is commonly realized in monolayer iron-based superconductors. Tetragonal FeS is a key material to resolve this issue because bulk FeS is a superconductor with Tc comparable to that of isostructural FeSe. However, difficulty in synthesizing tetragonal monolayer FeS due to its metastable nature has hindered further investigations. Here we report elucidation of band structure of monolayer FeS on SrTiO3, enabled by a unique combination of in-situ topotactic reaction an…
We report the low-temperature electronic and magnetic properties of the alkali metal-organic solvent intercalated iron selenide superconductor Lix(C5H5N)yFe2-zSe using muon-spin-spectroscopy measurements. The zero-field \muSR results indicate that nearly half of the sample is magnetically ordered and there is a spatial phase separation between the superconducting and the magnetic fraction. The transverse-field \muSR results show that the temperature dependence of the penetration depth λ(T) in the mixed state of Lix(C5H5N)yFe2-zSe can be explained using a two-gap s+s-wave model with gap values …
Within the Landau paradigm of continuous phase transitions, ordered states of matter are characterized by a broken symmetry. Although the broken symmetry is usually evident, determining the driving force behind the phase transition is often a more subtle matter due to coupling between otherwise distinct order parameters. In this paper we show how measurement of the divergent nematic susceptibility of an iron pnictide superconductor unambiguously distinguishes an electronic nematic phase transition from a simple ferroelastic distortion. These measurements also reveal an electronic nematic quant…
Like high Tc cuprates, the newly discovered iron based superconductors lie in close proximity to a magnetically ordered parent phase. However, while the magnetic order in parent cuprates is known to derive from a spin-spin local superexchange interaction, a plethora of experiments including neutron scattering have so far been unable to conclusively resolve whether a local moment Heisenberg description applies in parent iron based compounds, or whether magnetism arises from a collective SDW order instability. These two alternatives can in principle be distinguished by measuring the low energy m…
We report Raman light scattering in the phase separated superconducting single crystal Rb0.77Fe1.61Se2 with Tc = 32 K. The spectra have been measured in a wide temperature range 3K -500K. The observed phonon lines from the majority vacancy ordered Rb2Fe4Se5 (245) antiferromagnetic phase with TN= 525 K demonstrate modest anomalies in frequency, intensity and halfwidth at the superconductive phase transition. We identify phonon lines from the minority compressed RbδFe2Se2 (122) conductive phase. The superconducting gap with dx2-y2 symmetry is also detected in our spectra. In the range 0-600 cm-1…
Previous experimental results have shown important differences between iron selenide and arsenide superconductors, which seem to suggest that the high temperature superconductivity in these two subgroups of iron-based family may arise from different electronic ground states. Here, we report the complete phase diagram of a newly synthesized superconducting (SC) system (Li1-xFex)OHFeSe with a similar structure to FeAs-based superconductors. In the non-SC samples, an antiferromagnetic (AFM) spin-density-wave (SDW) transition occurs at ~127 K. This is the first example to demonstrate such an SDW p…
hrough neutron diffraction experiments, including spin-polarized measurements, we find a collinear incommensurate spin-density wave with propagation vector $ \mathbf k = $ ($0.4481(4) \, \,0 \, \, \frac1 2$) at base temperature in the superconducting parent compound Fe$_{1+x}$Te. This critical concentration of interstitial iron corresponds to $x \approx 12%$ and leads crystallographic phase separation at base temperature. The spin-density wave is short-range ordered with a correlation length of 22(3) Å, and as the ordering temperature is approached its propagation vector decreases linearly in …
K$_x$Fe$_{2-y}$Se$_2$ exhibits an iron-vacancy ordering at $T_{\rm s} {\sim}270°$C and separates into two phases: a minor superconducting (iron-vacancy-disordered) phase and a major non-superconducting (iron-vacancy-ordered) phase. The microstructural and superconducting properties of this intermixture can be tuned by an appropriate control of the quenching process through $T_{\rm s}$. A faster quenching rate leads to a finer microstructure and a suppression of formation of the non-superconducting phase by up to 50%. Nevertheless, such a faster cooling rate does induce a monotonic reduction in…
Polarized and unpolarized neutron diffraction measurements have been carried out to investigate the iron magnetic order in undoped NdOFeAs. Antiferromagnetic order is observed below 141(6) K, which is in close proximity to the structural distortion observed in this material. The magnetic structure consists of chains of parallel spins that are arranged antiparallel between chains, which is the same in-plane spin arrangement as observed in all the other iron oxypnictide materials. Nearest-neighbor spins along the c-axis are antiparallel like LaOFeAs. The ordered moment is 0.25(7) muB, which is t…
We use neutron resonance spin echo and Larmor diffraction to study the effect of uniaxial pressure on the tetragonal-to-orthorhombic structural ($T_s$) and antiferromagnetic (AF) phase transitions in iron pnictides BaFe$_{2-x}$Ni$_{x}$As$_{2}$ ($x=0,0.03,0.12$), SrFe$_{1.97}$Ni$_{0.03}$As$_2$, and BaFe$_2$(As$_{0.7}$P$_{0.3}$)$_2$. In antiferromagnetically ordered BaFe$_{2-x}$Ni$_{x}$As$_{2}$ and SrFe$_{1.97}$Ni$_{0.03}$As$_2$ with $T_N$ and $T_s$ ($T_N\leq T_s$), a uniaxial pressure necessary to detwin the sample also increases $T_N$, smears out the structural transition, and induces an ortho…
Iron telluride (FeTe), a relative of the iron based high temperature superconductors, displays unusual magnetic order and structural transitions. Here we explore the idea that strong correlations may play an important role in these materials. We argue that the unusual orders observed in FeTe can be understood from a picture of correlated local moments with orbital degeneracy, coupled to a small density of itinerant electrons. A component of the structural transition is attributed to orbital, rather than magnetic ordering, introducing a strongly anisotropic character to the system along the dia…
Neutron and x-ray powder and single crystal synchrotron diffraction of CsyFe2-xSe2 show the presence of superstructure reflections with propagation vector k=[2/5, 1/5, 1] with respect to the average crystal structure I4/mmm (a = 4, c = 15A). The propagation vector star corresponds to the 5 times bigger unit cell given by transformation A=2a+b, B= -a+2b, C= c. A solution for the atomic structure is found in the space groups P42/n and I4/m with an ordered pattern of iron vacancies corresponding to the iron deficiency x = 0.29 and Cs stoichiometry y = 0.83. The superstructure satellites are more …
We systematically calculate quasiparticle interference (QPI) signatures for the whole phase diagram of iron-based superconductors. Impurities inherent in the sample together with ordered phases lead to distinct features in the QPI images that are believed to be measured in spectroscopic imaging-scanning tunneling microscopy (SI-STM). In the spin-density wave phase the rotational symmetry of the electronic structure is broken, signatures of which are also seen in the coexistence regime with both superconducting and magnetic order. In the superconducting regime we show how the different scatteri…
We systematically investigated the in-plane resistivity anisotropy of electron-underdoped $EuFe_{2-x}Co_xAs_2$ and $BaFe_{2-x}Co_xAs_2$, and hole-underdoped $Ba_{1-x}K_xFe_2As_2$. Large in-plane resistivity anisotropy was found in the former samples, while {\it tiny} in-plane resistivity anisotropy was detected in the latter ones. When it is detected, the anisotropy starts above the structural transition temperature and increases smoothly through it. As the temperature is lowered further, the anisotropy takes a dramatic enhancement through the magnetic transition temperature. We found that the…
We present a general theory of multiorbital spin waves in magnetically ordered metallic systems. Motivated by the itinerant magnetism of iron-based superconductors, we compare the magnetic excitations for two different scenarios: when the magnetic order either sets in on the on-site orbital level; or when it appears as an electron-hole pairing between different bands of electron and hole character. As an example we treat the two-orbital model for iron-based superconductors. For small magnetic moments the spin excitations look similar in both scenarios. Going to larger interactions and larger m…
We develop an understanding of the anomalous metal state of the parent compounds of recently discovered iron based superconductors starting from a strong coupling viewpoint, including orbital degrees of freedom. On the basis of an intermediate-spin (S=1) state for the Fe^{2+} ions, we derive a Kugel-Khomskii spin-orbital Hamiltonian for the active t_{2g} orbitals. It turns out to be a highly complex model with frustrated spin and orbital interactions. We compute its classical phase diagrams and provide an understanding for the stability of the various phases by investigating its spin-only and …
We present a calculation of a 'modulated' superconducting state in iron-selenide superconductors. The zero-momentum $d-$wave pairing breaks the translational symmetry of the conventional BaFe$_2$Se$_2$-like crystal of $I4/mmm$ space group. This pairing state becomes compatible when the Fe vacancies form an ordered state and the crystal symmetry changes to a low-temperature $I4/m$ one. For the specific case of an incommensurate vacancy order at $Q_v=(1/5, 3/5)$ in K$_{0.82(2)}$Fe$_{1.626(3)}$Se$_2$, we find that it induces a block checkerboard antiferromagnetic phase at wavevector ${\bf Q}_m=4{…
