The magnetic properties of various iron pnictides are investigated using first-principles pseudopotential calculations. We consider three different families, LaFePnO, BaFe$_2$Pn$_2$, and LiFePn with Pn=As and Sb, and find that the Fe local spin moment and the stability of the stripe-type antiferromagnetic phase increases from As to Sb for all of the three families, with a partial gap formed at the Fermi energy. In the meanwhile, the Fermi-surface nesting is found to be enhanced from Pn=As to Sb for LaFePnO, but not for BaFe$_2$Pn$_2$ and LiFePn. These results indicate that it is not the Fermi surface nesting but the local moment interaction that determines the stability of the magnetic phase in these materials, and that the partial gap is an induced feature by a specific magnetic order.
The 1144 iron arsenide (e.g. CaKFe4As4) has recently been discovered and inspired a tide of search for superconductors. Such far, the discovered compounds are confined to iron arsenides (ABFe4As4), where A and B are either alkali metals or alkaline earth elements. In this work, we propose two directions in searching 1144 structures: (i) using tri-valence cations for A; (ii) substituting the transition metal, e.g. replacing Fe by Co. Following the two directions, we employ density functional theory to study stability and electronic structures of 1144 pnictides of various tri-valence cations (La…
In the present study we have examined the effect of negative chemical pressure in iron pnictides. We have synthesized substitution series replacing arsenic by antimony in a number of 1111- and 122-iron arsenides and present their crystallographic and physical properties. The SDW transition temperature in LaFeAs$_{\mathrm{1-x}}$Sb$_{\mathrm{x}}$O decreases with increasing antimony content, while the superconducting transition temperature in LaFeAs$_{\mathrm{1-x}}$Sb$_{\mathrm{x}}$O$_{\mathrm{0.85}}$F$_{\mathrm{0.15}}$ initially increases with Sb substitution. 1111-compounds with samarium instea…
We carried out combined transport and optical measurements for BaFe2As2 and five isostructural transition-metal (TM) pnictides. The low-energy optical conductivity spectra of these compounds are, to a good approximation, decomposed into a narrow Drude (coherent) component and an incoherent component. The iron arsenides, BaFe2As2 and KFe2As2, are distinct from other pnictides in their highly incoherent charge dynamics or bad metallic behavior with the coherent Drude component occupying a tiny fraction of the low-energy spectral weight. The fraction of the coherent spectral weight or the degree …
We synthesized new layered iron arsenide oxides (Fe2As2)(Sr4(Sc,Ti)3O8),(Fe2As2)(Ba4Sc3O7.5), and (Fe2As2)(Ba3Sc2O5). The crystal structures of these compounds are tetragonal with a space group of I4/mmm. The structure of (Fe2As2)(Sr4(Sc,Ti)3O8) and (Fe2As2)(Ba4Sc3O7.5) consists of the alternate stacking of antifluorite Fe2As2 layers and triple perovskite-type oxide layers. The interlayer distance between the Fe planes of (Fe2As2)(Ba4Sc3O7.5) is ~18.7 A. Moreover, the a-axis of (Fe2As2)(Ba3Sc2O5) is the longest among the layered iron pnictides, indicating the structural flexibility of the laye…
Electronic nematics, an electron orientational order which breaks the underlying rotational symmetry, have been observed in iron pnictide superconductors several years after their discovery. However, the universality of the doping dependence of this phase and its relation to other symmetry-breaking orders (such as superconductivity) in distinct families of iron pnictides, remain outstanding questions. Here we use torque magnetometry as a probe to study the rotational symmetry breaking in EuFe$_2$(As$_{1-x}$P$_x$)$_2$ without introducing external pressure. The nematic phase is found to prolifer…
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…
Motivated by the close correlation between transition temperature ($T_c$) and the tetrahedral bond angle of the As-Fe-As layer observed in the iron-based superconductors, we study the interplay between spin and orbital physics of an isolated iron-arsenide tetrahedron embedded in a metallic environment. Whereas the spin Kondo effect is suppressed to low temperatures by Hund's coupling, the orbital degrees of freedom are expected to quantum mechanically quench at high temperatures, giving rise to an overscreened, non-Fermi liquid ground-state. Translated into a dense environment, this critical s…
Electron correlations produce a rich phase diagram in the iron pnictides. Earlier theoretical studies on the correlation effect demonstrated how quantum fluctuations weaken and concurrently suppress a $C_2$-symmetric single-Q antiferromagnetic order and a nematic order. Here we examine the emergent phases near the quantum phase transition. For a $C_4$-symmetric collinear double-Q antiferromagnetic order, we show that it is accompanied by both a charge order and an enhanced nematic susceptibility. Our results provide understanding for several intriguing recent experiments in hole-doped iron ars…
The phase diagram of the iron arsenides is dominated by a magnetic and a structural phase transition, which need to be suppressed in order for superconductivity to appear. The proximity between the two transition temperature lines indicates correlation between these two phases, whose nature remains unsettled. Here, we find a scaling relation between nuclear magnetic resonance (NMR) and shear modulus data in the tetragonal phase of electron-doped $\mathrm{Ba(Fe_{1-x}Co_{x})_{2}As_{2}}$ compounds. Because the former probes the strength of magnetic fluctuations while the latter is sensitive to or…
In the iron-pnictide material CeFeAsO not only the Fe moments, but also the local 4f moments of the Ce order antiferromagnetically at low temperatures. We elucidate on the peculiar role of the Ce on the emergence of superconductivity. While application of pressure suppresses the iron SDW ordering temperature monotonously up to 4 GPa, the Ce-4f magnetism is stabilized, until both types of magnetic orders disappear abruptly and a narrow SC dome develops. With further increasing pressure characteristics of a Kondo-lattice system become more and more apparent in the electrical resistivity. This su…
The ThCr2Si2-type arsenide-selenide phase KFe2AsSe is proposed as a parent system for a new "intermediate" group of Fe-based superconducting materials bridging the known families of Fe-pnictides (such as BaFe2As2) and Fe-chalcogenides (such as KxFe2-ySe2) superconductors. The characterization of the proposed charge-balanced phase by means of FLAPW-GGA approach covers the crystal structure, As/Se atomic ordering, stability, electronic bands, Fermi surface, and density of electronic states.
Electrical resistivity measurements of detwinned single crystals of the representative iron arsenide Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$ reveal a dramatic in-plane anisotropy associated with the tetragonal-to-orthorhombic structural transition that precedes the onset of long-range antiferromagnetic order. These results indicate that the structural transition in this family of compounds is fundamentally electronic in origin.
Using a two-orbital model of the superconducting phase of the pnictides, we compute the spectrum of the Leggett mode -- a collective excitation of the phase of the superconducting gap known to exist in multi-gap superconductors -- for different possible symmetries of the superconducting order parameter. Specifically, we identify the small regions of parameter space where the Leggett mode lies below the two-particle continuum, and hence should be visible as a sharp resonance peak. We discuss the possible utility of the Leggett mode in distinguishing different momentum dependencies of the superc…
The extent to which quantum criticality drives the physics of iron pnictides is a central question in the field. Earlier theoretical considerations were based on an effective field theory, and the proposed realization in P-doped iron arsenides has received extensive experimental evidence. To connect the quantum critical behavior with the underlying electronic physics, it is important to analyze it within microscopic models. Here, we do so for a multi-orbital model containing both Hubbard and Hund's interactions, by a variational Monte Carlo method based on Jastrow-Slater wave functions that al…
The parent compounds of recently discovered iron-arsenide superconductors, $A$Fe$_2$As$_2$ with alkaline earth $A$=Ca, Sr, Ba, undergo simultaneous structural and magnetic phase transitions at a temperature $T_{SM}$. Using a combination of polarized light microscopy and spatially resolved high-energy synchrotron X-ray diffraction we show that the orthorhombic distortion leads to the formation of 45$^o$-type structural domains in all parent compounds. Domains penetrate through the sample thickness in the $c$- direction and are not affected by crystal defects such as growth terraces. The domains…
One of the central tenets of conventional theories of superconductivity, including most models proposed for the recently discovered iron-pnictide superconductors, is the notion that only electronic excitations with energies comparable to the superconducting energy gap are affected by the transition. Here we report the results of a comprehensive spectroscopic ellipsometry study of a high-quality crystal of superconducting $\textrm{Ba}_{0.68}\textrm{K}_{0.32}\textrm{Fe}_2\textrm{As}_2$ that challenges this notion. We observe a superconductivity-induced suppression of an absorption band at an ene…
The thermal conductivity k of the iron-arsenide superconductor LiFeAs (Tc ~ 18K) was measured in single crystals at temperatures down to T~50mK and in magnetic fields up to H=17T, very close to the upper critical field Hc2~18T. For both directions of the heat current, parallel and perpendicular to the tetragonal c-axis, a negligible residual linear term k/T is found as T ->0, revealing that there are no zero-energy quasiparticles in the superconducting state. The increase in k with magnetic field is the same for both current directions and it follows closely the dependence expected for an isot…
We investigate the fate of the orthorhombic stripe-type magnetic state (ordering vectors $\left(π,0\right)$/$\left(0,π\right)$), observed in most iron-pnictide superconductors, in the presence of localized magnetic moments that tend to form a Neel state (ordering vector $\left(π,π\right)$). We show that before long-range Neel order sets in, the coupling between the conduction electrons and the fluctuations of the local moments favors an unusual magnetic state consisting of a coherent superposition of the $\left(π,0\right)$ and $\left(0,π\right)$ orders that preserves tetragonal symmetry. The m…
The distribution of valence electrons in metals usually follows the symmetry of an ionic lattice. Modulations of this distribution often occur when those electrons are not stable with respect to a new electronic order, such as spin or charge density waves. Electron density waves have been observed in many families of superconductors[1-3], and are often considered to be essential for superconductivity to exist[4]. Recent measurements[5-9] seem to show that the properties of the iron pnictides[10, 11] are in good agreement with band structure calculations that do not include additional ordering,…
The magnetic, thermal and transport properties of polycrystalline BaRu2As2 and SrRu2As2 samples with the ThCr2Si2 structure were investigated by means of magnetic susceptibility chi(T), electrical resistivity rho(T), and heat capacity Cp(T) measurements. The temperature (T) dependence of rho indicates metallic character for both compounds with residual resistivity ratios rho(310 K)/rho(2 K) of 17 and 5 for the Ba and Sr compounds, respectively. The Cp(T) results reveal a low-T Sommerfeld coefficient gamma = 4.9(1) and 4.1(1) mJ/mol K^2 and Debye temperature Θ_D = 271(7) K and 271(4) K for the …
This paper reviews quantum oscillation studies of iron-pnictide superconductors and related materials. These measurements give unique information regarding the full three dimensional topology of the Fermi surfaces and the renormalisation of the quasi-particle masses. The review will cover measurements of the 122 arsenide end members, XFe_2As_2 (X = Ba, Sr, Ca) which have a spin density wave ground state, but will concentrate on the phosphide end members (LaFePO and XFe2P2) which have a paramagnetic ground state and a Fermi surface topology which is similar to the higher Tc superconducting iron…
Most iron-based superconductors undergo a transition to a magnetically ordered state characterized by staggered stripes of parallel spins. With ordering vectors $(π,0)$ or $(0,π)$, this magnetic state breaks the high-temperature tetragonal symmetry of the system, which is manifested by a splitting of the lattice Bragg peaks. Remarkably, recent experiments in hole-doped iron arsenides reported an ordered state that displays magnetic Bragg peaks at $(π,0)$ and $(0,π)$ but remains tetragonal. Despite being inconsistent with a magnetic stripe configuration, this unusual magnetic phase can be descr…
Characteristic normal-state charge transport is found in the oxygen-deficient iron-arsenides LnFeAsO1-y (Ln: La and Nd) with the highest Tc's among known Fe-based superconductors. The effect of "doping" in this system is mainly on the carrier scattering, quite distinct from that in high-Tc cuprates. In the superconducting regime of the La system with maximum Tc = 28 K, the low-temperature resistivity is dominated by a T^2 term. On the other hand, in the Nd system with Tc higher than 40 K, the carriers are subject to stronger scattering showing T-linear resistivity and small magnetoresistance. …
We show that the competition between magnetism and superconductivity can be used to determine the pairing state in the iron arsenides. To this end we demonstrate that the itinerant antiferromagnetic phase (AFM) and the unconventional $s^{+-}$ sign-changing superconducting state (SC) are near the borderline of microscopic coexistence and macroscopic phase separation, explaining the experimentally observed competition of both ordered states. In contrast, conventional $s^{++}$ pairing is not able to coexist with magnetism. Expanding the microscopic free energy of the system with competing orders …
A new layered iron arsenide oxide (Fe2As2)(Ca5(Mg,Ti)4Oy) and its structural derivative were found in the Fe-As-Ca-Mg-Ti-O system. The crystal structure of (Fe2As2)(Ca5(Mg,Ti)4Oy) is identical to that of (Fe2As2)(Ca5(Sc,Ti)4Oy), which was reported in our previous study. The lattice constants of this compound are a = 3.86(4) A and c = 41.05(2) A. In addition, another phase with a thicker blocking layer was found. The structure of the compound and its derivative was tentatively assigned through STEM observation as (Fe2As2)(Ca8(Mg,Ti)6Oy) with sextuple perovskite-type sheets divided by a rock sal…
BaPd2As2 belongs to 122 pnictide group, famous for exhibiting superconductivity at high temperatures and other electronic correlations. Unlike the 122 iron arsenides, BaPd2As2 exhibits superconductivity at low temperature when realized in theThCr2Si2 type structure (I4/mmm). We have performed density functional theory (DFT) based calculations to investigate the structural, elastic, electronic, thermodynamic, and optical properties of BaPd2As2 in this study. The structural, elastic, and the band structure features are compared with the available experimental and theoretical results. Pressure an…
We have successfully synthesized the fluo-arsenide SrFeAsF, a new parent phase with the ZrCuAsSi structure. The temperature dependence of resistivity and dc magnetization both reveal an anomaly at about T_{an} = 173 K, which may correspond to the structural and/or Spin-Density-Wave (SDW) transition. Strong Hall effect and magnetoresistance were observed below T_{an}. Interestingly, the Hall coefficient R_H is positive below T_{an}, which is opposite to the cases in the two parent phases of FeAs-based systems known so far, i.e., LnFeAsO (Ln = rare earth elements) and (Ba, Sr)Fe_2As_2 where the …
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…
While the layered 122 iron arsenide superconductors are highly anisotropic, unconventional, and exhibit several forms of electronic orders that coexist or compete with superconductivity in different regions of their phase diagrams, we find in the absence of iron in the structure that the superconducting characteristics of the end member BaPd2As2 are surprisingly conventional. Here we report on complementary measurements of specific heat, magnetic susceptibility, resistivity measurements, Andreev spectroscopy, and synchrotron high pressure x-ray diffraction measurements supplemented with theore…
We studied the low-lying electronic structure of the newly discovered iron-platinum-arsenide superconductor, Ca10(Pt4As8)(Fe2-xPtxAs2)5 (Tc=22 K) with angle-resolved photoemission spectroscopy. We found that the Pt4As8 layer contributes to a small electron-like Fermi surface, indicative of metallic charge reservoir layers that are rare for iron based superconductors. Moreover, the electronic structure of the FeAs-layers resembles those of other prototype iron pnictides to a large extent. However, there is only dxy-orbital originated hole-like Fermi surface near the zone center, which is rather…
Using a combination of muon-spin relaxation ($μ$SR), inelastic neutron scattering (INS) and nuclear magnetic resonance (NMR), we investigated the novel iron-based superconductor with a triclinic crystal structure (CaFe$_{1-x}$Pt$_x$As)$_{10}$Pt$_3$As$_8$ (T$_{\rm c}$ = 13 K), containing platinum-arsenide intermediary layers. The temperature dependence of the superfluid density obtained from the $μ$SR relaxation-rate measurements indicates the presence of two superconducting gaps, $Δ_\text{1}\ggΔ_\text{2}$. According to our INS measurements, commensurate spin fluctuations are centered at the ($…
The iron arsenide RbFe_2As_2 with the ThCr_2Si_2-type structure is found to be a bulk superconductor with T_c=2.6 K. The onset of diamagnetism was used to estimate the upper critical field H_c2(T), resulting in dH_c2/dT=-1.4 T/K and an extrapolated H_c2(0)=2.5 T. As a new representative of iron pnictide superconductors, superconducting RbFe_2As_2 contrasts with BaFe_2As_2, where the Fermi level is higher and a magnetic instability is observed. Thus, the solid solution series (Rb,Ba)Fe_2As_2 is a promising system to study the crossover from superconductivity to magnetism.
The polarization dependence of the near edge x-ray absorption spectroscopy (XANES) is an element specific probe to the real-space distribution of the density of unoccupied states in solid-state materials. In this paper, we present Fe and As $K$-edge experiments of Ba(Fe$_{1-x}$$M_{x}$)$_{2}$As$_{2}$ ($M=$ Mn, Co and $x=0.0$ and $0.08$). The experiments reveal a strong polarization dependence of the probed XANES spectra, which concerns mainly an increase of the intensity of electronic transitions when the beam polarization is set out of the sample's $ab$ crystallographic plane. The results show…
