We consider the role played by the 4f states in the rare-earth oxyarsenides REOFeAs (RE=Ce,Pr,Nd) and the oxyphosphate CeOFeP, using a first-principles technique that combines the local density approximation and dynamical mean-field theory (LDA+DMFT). In the Pr and Nd compounds, the 4f states are located well below and above the Fermi level E_F, and essentially do not interact with the iron 3d bands located near E_F, resulting in local moment behavior. In the Ce compounds, our results reveal a qualitatively different picture, with the 3d-4f hybridization being sufficiently strong to give rise to an observable Kondo screening of the local 4f moment. Our LDA+DMFT electronic structure calculations allow us to estimate the Kondo temperature T_K for both CeOFeP and CeOFeAs. For the phosphate, the order of magnitude of our estimate is consistent with the experimental observation of T_K around 10 K. At ambient pressure, T_K is found to be negligibly small for CeOFeAs. Under applied hydrostatic pressure, we predict an exponential increase of T_K which reaches values comparable to the superconducting T_c around 40 K at pressures above 10 GPa. We conjecture that the competition between the Kondo effect and superconductivity may be at the origin of the monotonous decrease of T_c observed in CeOFeAs under pressure. We argue that the quantitative aspects of this competition are inconsistent with a weak-coupling BCS description of the superconductivity in the oxyarsenides.
The iron-oxypnictide compounds, recently reported as a new class of superconductors when appropriately doped, exhibit large Seebeck coefficients, of the order of -100 microV/K, while keeping good electrical conductivity. Their power factor shows a peak at low temperatures, suggesting possible applications of these materials in thermoelectric cooling modules in the liquid nitrogen temperature range.
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.
We study a four-band model for the iron oxypnictides, in which the superconducting properties are assumed to be determined by the interband coupling between hole-like and electron-like Fermi sheets. We show that reasonable parameters can account for the angle-resolved photoemission spectra showing multiple gaps in Ba$_{1-x}$K$_x$Fe$_2$As$_2$, and for the temperature dependence of the superfluid density. At the same time, the zero-temperature value of the superfluid density shows a conventional scaling with the number of carriers.
The electronic structure in the normal state of CeFeAsO0.89F0.11 oxypnictide superconductors has been investigated with x-ray absorption and photoemission spectroscopy. All the data exhibit signatures of Fe d-electron itinerancy. Exchange multiplets appearing in the Fe 3s core level indicate the presence of itinerant spin fluctuations. These findings suggest that the underlying physics and the origin of superconductivity in these materials are likely to be quite different from those of the cuprate high-temperature superconductors. These materials provide opportunities for elucidating the role …
A new class of high temperature superconductors based on iron and arsenic was recently discovered, with superconducting transition temperature as high as 55 K. Here we show, using microscopic theory, that the normal state of the iron pnictides at high temperatures is highly anomalous, displaying a Curie Weiss susceptibility and a linear temperature dependence of the resistivity. Below a coherence scale T*, the resistivity sharply drops and susceptibility crosses over to Pauli-like temperature dependence. Remarkably, the coherence-incoherence crossover temperature is a very strong function of t…
We report on the synthesis and structural/ microstructural studies of iron based fluorine doped LaOFeAs superconductors. We have successfully synthesized fluorine doped superconducting LaO1-xFxFeAs materials by choosing lower temperature (1150^0C) and longer synthesis duration (60 hours) as compared to the standard values of these employed in the pioneering first contribution [Kamihara et al 2008 J Am Chem Soc 130 3296]. Decrease of lattice parameters as determined by x-ray diffraction confirm the substitution of fluorine. The superconducting transition temperature is 27.5 K which is observed …
The sign-reversing fully gapped superconducting state, which is expected to be realized in oxypnictide superconductors, can be prominently affected by nonmagnetic impurities due to the interband scattering of Cooper pairs. We study this problem based on the isotropic two-band BCS model: In oxypnictide superconductors, the interband impurity scattering $I'$ is not equal to the intraband one $I$. In the Born scattering regime, the reduction in Tc is sizable and the impurity-induced density of states (DOS) is prominent if $I\sim I'$, due to the interband scattering. Although impurity-induced DOS …
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 magnetic excitations of undoped iron oxypnictides using a three-dimensional Heisenberg model with single-ion anisotropy. Analytic forms of the spin wave dispersion, velocities, and structure factor are given. Aside from quantitative comparisons which can be made to inelastic neutron scattering experiments, we also give qualitative criteria which can distinguish various regimes of coupling strength. The magnetization reduction due to quantum zero point fluctuations shows clear dependence on the c-axis coupling.
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…
We investigate the electronic states of a one-dimensional two-orbital Hubbard model with band splitting by the exact diagonalization method. The Luttinger liquid parameter $K_ρ$ is calculated to obtain superconducting (SC) phase diagram as a function of on-site interactions: the intra- and inter-orbital Coulomb $U$ and $U'$, the Hund coupling $J$, and the pair transfer $J'$. In this model, electron and hole Fermi pockets are produced when the Fermi level crosses both the upper and lower orbital bands. We find that the system shows two types of SC phases, the SC \Roman{u'-large} for $U>U'$ and …
We report systematic $^{75}$As NMR studies on LaFeAs(O$_{1-x}$F$_{x}$) ($0\le x\le0.14$). At $x=0.04$ near the phase boundary, from resistivity, spin-lattice relaxation rate $1/T_1$, and NMR spectrum measurements, we found weak magnetic order at $T_N\simeq 30$ K. Antiferromagnetic (AFM) fluctuations proved through $1/T_1$ are suppressed significantly with F-doping, and pseudogap behavior without pronounced AFM fluctuations is observed at $x=0.11$ where $T_c$ is maximum. This significant suppression of $1/T_1T$ upon F-doping while $T_c$ remains nearly unchanged suggests that low-energy AFM fluc…
Pairing symmetry in oxypnictides, a new family of multiband high-Tc superconductors, is partially imposed by the positions of multiple Fermi pockets, which itself can give rise to new order parameters, such as s+,- states or the state of dx^2-y^2 symmetry. Other pairing states may appear on small pockets for long range interactions, but they are expected to be sensitive to defects. We identify the competing antiferromagnetic order with the triplet exciton transition in the semi- metallic background and discuss whether its coexistence with superconductivity explains the doping dependence of Tc.
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…
Photoemission spectroscopy with low-energy tunable photons on oxygen-deficient iron-based oxypnictide superconductors NdFeAsO0.85 (Tc=52K) reveals a distinct photon-energy dependence of the electronic structure near the Fermi level (EF). A clear shift of the leading-edge can be observed in the superconducting states with 9.5 eV photons, while a clear Fermi cutoff with little leading-edge shift can be observed with 6.0 eV photons. The results are indicative of the superconducting gap opening not on the hole-like ones around Gamma (0,0) point but on the electron-like sheets around M(pi,pi) point…
High-temperature (high-$T_{\rm c}$) superconductivity appears as a consequence of the carrier-doping of an undoped parent compound exhibiting antiferromagnetic order; thereby, ground-state properties of the parent compound are closely relevant to the superconducting state. On the basis of the concept, a spin-fluctuation has been addressed as an origin of pairing of the superconducting electrons in cuprates. Whereas, there is growing interest in the pairing mechanism such as an unconventional spin-fluctuation or an advanced orbital-fluctuation due to the characteristic multi-orbital system in i…
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 …
We have successfully prepared the new layered oxypnictides $Sr_4Sc_2O_6M_2As_2$ (M=Fe and Co). They adopt the tetragonal structure, being the same as that of $Sr_4Sc_2O_6Fe_2P_2$. The lattice constants are a=0.4045 nm and c= 0.5802 nm for M=Fe, and a=0.4045 nm and c=1.5695 nm for M=Co, respectively. Their transport and magnetic properties have been systematically studied. The temperature dependence of Hall coefficient and thermoelectric powder for $Sr_4Sc_2O_6Fe_2As_2$ compound show complicated behavior, similar to that of iron-based parent compounds LnOFeAs and $BaFe_2As_2$. It suggests that …
Early studies have found quasi-reversible magnetization curves in polycrystalline bulk rare-earth iron oxypnictides that suggest either wide-spread obstacles to intergranular current or very weak vortex pinning. In the present study of polycrystalline samarium and neodymium rare-earth iron oxypnictide samples made by high pressure synthesis, the hysteretic magnetization is significantly enhanced. Magneto optical imaging and study of the field dependence of the remanent magnetization as a function of particle size both show that global currents over the whole sample do exist but that the interg…
In the family of the iron-based superconductors, the $RE$FeAsO-type compounds (with $RE$ being a rare-earth metal) exhibit the highest bulk superconducting transition temperatures ($T_{\mathrm{c}}$) up to $55\ \textrm{K}$ and thus hold the key to the elusive pairing mechanism. Recently, it has been demonstrated that the intrinsic electronic structure of SmFe$_{0.92}$Co$_{0.08}$AsO ($T_{\mathrm{c}}=18\ \textrm{K}$) is highly nontrivial and consists of multiple band-edge singularities in close proximity to the Fermi level. However, it remains unclear whether these singularities are generic to th…
Electrical resistivity and magnetic susceptibility measurements under high pressure were performed on an iron-based superconductor LaFePO. A steep increase in superconducting transition temperature (Tc) of LaFePO with dTc/dP > 4 K/GPa to a maximum of 8.8 K for P = 0.8 GPa was observed. These results are similar to isocrystalline LaFeAsO1-xFx system reported previously. X-ray diffraction measurements were also performed under high pressure up to 10 GPa, where linear compressibility ka and kc are presented.
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…
Some important aspects of the electronic structure of the iron oxypnictides depend very sensitively on small changes in interatomic distances and bond angles within the iron-pnictogen subunit. Using first-principles full-potential electronic structure calculations, we investigate this sensitive dependence, contrasting in particular LaOFeAs and LaOFeP. The width of the Fe-bands is significantly larger for LaOFeP, indicating a better metal and weaker electronic correlations. When calculated at their experimental crystal structure these two materials have significantly different low-energy band s…
We have performed ^{31}P-NMR measurements on Ce(Ru_{1-x}Fe_{x})PO in order to investigate ferromagnetic (FM) quantum criticality, since heavy-fermion (HF) ferromagnet CeRuPO with a two-dimensional structure turns to a HF paramagnet by an isovalent Fe-substitution for Ru. We found that Ce(Ru_{0.15}Fe_{0.85})PO shows critical fluctuations down to \sim 0.3 K, as well as the continuous suppression of Curie temperature and the ordered moments by the Fe-substitution. These experimental results suggest the presence of a FM quantum critical point (QCP) at x \sim 0.86, which is a rare example among iti…
In the family of iron-based superconductors, LaFeAsO-type materials possess the simplest electronic structure due to their pronounced two-dimensionality. And yet they host superconductivity with the highest transition temperature Tc=55K. Early theoretical predictions of their electronic structure revealed multiple large circular portions of the Fermi surface with a very good geometrical overlap (nesting), believed to enhance the pairing interaction and thus superconductivity. The prevalence of such large circular features in the Fermi surface has since been associated with many other iron-base…
We reexamine the novel phase diagrams of antiferromagnetism (AFM) and high-Tc$ superconductivity (HTSC) for a disorder-free CuO$_2$ plane based on an evaluation of local hole density ($p$) by site-selective Cu-NMR studies on multilayered copper oxides. Multilayered systems provide us with the opportunity to research the characteristics of the disorder-free CuO$_2$ plane. The site-selective NMR is the best and the only tool used to extract layer-dependent characteristics. Consequently, we have concluded that the uniform mixing of AFM and SC is a general property inherent to a single CuO$_2$ pla…
We investigate the magnetic phase diagram of the newly discovered iron-based high temperature oxypnictide superconductors of the type RO$_{1-x}$F$_x $FeAs, with rare earths R=La, Sm, Nd, Pr and Ce by means of {\it ab initio} SGGA and SGGA+U density functional computations. We find undoped LaOFeAs to be a Mott insulator when incorporating electronic correlations via SGGA+U for any physically relevant value of $U$. The doped compounds are according to SGGA conductors with a transition from an antiferromagnetic to a non-magnetic state at a hole doping of concentration $x_c$=0.075 for R=Nd, Pr and…
The iron oxyarsenide TbFeAsO0.85 was synthesized by a high-pressure method. A high-quality polycrystalline sample was obtained and characterized by measurements of magnetic susceptibility and electrical resistivity. Bulk superconductivity with Tc of 42 K was clearly established without an F doping usually conducted to tune on superconductivity in the iron oxypnictide.
We report plane-polarized Raman scattering spectra of iron oxypnictide superconductor NdFeAsO$_{1-x}$F$_x$ single crystals with varying fluorine $x$ content. The spectra exhibit sharp and symmetrical phonon lines with a weak dependence on fluorine doping $x$. The temperature dependence does not show any phonon anomaly at the superconducting transition. The Fe related phonon intensity shows a strong resonant enhancement below 2 eV. We associate the resonant enhancement to the presence of an interband transition around 2 eV observed in optical conductivity. Our results point to a rather weak cou…
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…
The normal state of the iron arsenides shows the poor metallic behavior mixed with strong magnetic fluctuations. In particular, some FeAs-1111 and FeAs-122 compounds show the linear-T dependence of susceptibility above the spin-density wave (SDW) transition and the logarithmic upturn of resistivity at low temperatures. We suggest that this is due to the spin-flip scattering between the charge carriers and the local moments in the undoped FeAs layer where Kondo effect coexists with the SDW. This scenario is also accounted for the change of the magnetoresistance from positive to negative in the …
A new layered oxypnictide (Fe2P2)(Sr4Sc2O6) have been synthesized by solid-state reaction. This material has an alternating layer stacking structure of anti-fluorite Fe2P2 and perovskite-based Sr4Sc2O6 oxide layers. Space group of the material is P4/nmm and lattice constants a and c are 4.016 A and 15.543 A, respectively. The interlayer Fe-Fe distance corresponding to the c-axis length is the longest ever reported in the iron-based oxypnictide systems. In both magnetization and resistivity measurements, the present compound exhibited superconductivity below 17 K, which is much higher than that…
In this work we study the effect of the rare earth element in iron oxypnictides of composition REFeAsO (RE=rare earth). On one hand we carry out Density Functional Theory calculations of the band structure, which evidence the multiband character of these compounds and the presence of Dirac cones along the Y-Γ and Z-R directions of the reciprocal space. On the other hand, we explore transport behavior by means of resistivity, Hall resistance and magnetoresistance measurements, which confirm the dominant role of Dirac cones. By combining our theoretical and experimental approaches, we extract in…
The effect of Mn substitution, acting as a magnetic impurity for Fe, on the Dirac cone was investigated in Ba(Fe$_{1-x}$Mn$_x$As)$_2$. Both magnetoresistance and Hall resistivity studies clearly indicate that the cyclotron effective mass ($m^{\ast}$) of the Dirac cone is anomalously enhanced at low temperatures by the impurity, although its evolution as a function of carrier number proceeds in a conventional manner at higher temperatures. Kondo-like band renormalization induced by the magnetic impurity scattering is suggested as an explanation for this, and the anomalous mass enhancement of th…
We investigate interplay between magnetic fluctuations and superconductivity in the effective five-band Hubbard model for iron-oxypnictide superconductors on the basis of the fluctuation-exchange approximation. As for the normal-state properties, we find the pseudogap behavior in the NMR relaxation rate and the spectral weight in the electron-doped region, while we cannot find such behavior in the hole-doped region. The pseudogap behavior originates from the band structure effect, that is, existence of high density of states just below the Fermi level. Solving the superconducting Eliashberg eq…
Unconventional superconductivity from heavy fermion (HF) is always observed in f-electron systems, in which Kondo physics between localized f-electrons and itinerant electrons plays an essential role. Whether HF superconductivity could be achieved in other systems without f electrons, especially for d-electron systems, is still elusive. Here, we experimentally study the origin of d-electron HF behavior in iron-based superconductors (FeSCs) AFe2As2 (A = K, Rb, Cs). Nuclear magnetic resonance on 75As reveals a universal coherent-incoherent crossover with a characteristic temperature T*. Below T*…
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…
Iron-based oxypnictides substituted with yttrium have been prepared via a conventional solid state reaction. The product after first 50 hours of reaction showed diamagnetic-like transition at around 10 K but was not superconducting, while additional 72 hours of high temperature heat treatment was required to yield superconducting sample which was doped with fluoride. Temperature dependence of the susceptibility shows both screening and Meissner effect at around 10 K, while resistance as a function of temperature displayed a drop at around the same temperature.
Fluoride-doped iron-based oxypnictides containing rare-earth gadolinium (GdFeAsO0.8F0.2) and co-doping with yttrium (Gd0.8Y0.2FeAsO0.8F0.2) have been prepared via conventional solid state reaction at ambient pressure. The non-yttrium substituted oxypnictide show superconducting transition as high as 43.9 K from temperature dependent resistance measurements with the Meissner effect observed at a lower temperature of 40.8 K from temperature dependent magnetization measurements. By replacing a small amount of gadolinium with yttrium Tc was observed to be lowered by 10 K which might be caused by a…
Iron-based superconductors have grown to be a new continent of high Tc superconductors comparable to cuprates. The optimal critical temperature (Tc) of 56 K in electron-doped 1111-type iron oxypnictides attracts considerable attention of physicists and chemists. Carrier doping is not only essential to induce superconductivity but also is a critical parameter that governs the electronic, magnetic, and crystallographic properties of ground states in high-Tc superconductors. Hydride ion (H-) which is an anionic state of hydrogen acts as an efficient electron donor in the 1111-type, leading to sev…
The recent discovery of superconductivity in oxypnictides with the critical temperature (TC) higher than McMillan limit of 39 K (the theoretical maximum predicted by Bardeen-Cooper-Schrieffer (BCS) theory) has generated great excitement. Theoretical calculations indicate that the electron-phonon interaction is not strong enough to give rise to such high transition temperatures, while strong ferromagnetic/antiferromagnetic fluctuations have been proposed to be responsible. However, superconductivity and magnetism in pnictide superconductors show a strong sensitivity to the lattice, suggesting a…
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…
Ternary iron phosphide EuFe$_2$P$_2$ with ThCr$_2$Si$_2$-type structure has been systematically studied by the measurements of crystal structure, magnetization, Mössbauer effect, transport properties and specific heat. The structural refinement result confirms no direct P-P covalent bonding. The Mössbauer spectra indicate no magnetic moment for the Fe atoms and, that the Eu ions are divalent in the whole temperatures, carrying local moments of $S$=7/2. The Eu$^{2+}$ spins order ferromagnetically at $T_C$=29.5 K, followed by a possible helimagnetic ordering below $T_{HM}$=26 K, where the Eu$^{2…
Inhomogeneous electronic states resulting from entangled spin, charge, and lattice degrees of freedom are hallmarks of strongly correlated electron materials; such behavior has been observed in many classes of d-electron materials, including the high-Tc copper-oxide superconductors, manganites, and most recently the iron-pnictide superconductors. The complexity generated by competing phases in these materials constitutes a considerable theoretical challenge-one that still defies a complete description. Here, we report a new manifestation of electronic inhomogeneity in a strongly correlated f-e…
The iron-based oxypnictide superconductor SmFeAsO0.8F0.2 was synthesized under high-pressure and investigated by measuring dc magnetic susceptibility. The zero-field cooled (ZFC) magnetic susceptibility confirmed the bulk superconductivity of the sample with a critical temperature of Tc = 50 K and a significant jump in the magnetization at 4.3 K, usually attributed to the antiferromagnetic ordering of Sm3+ ions in this system. Since the occurrence of the jump depends on the cooling history, our data strongly suggest a spin-glass-like behaviour.
Some of the high Tc iron pnictides contain magnetic rare-earth elements, raising the question of how the existence and tunability of a d-electron antiferromagnetic order influences the heavy fermion behavior of the f-moments. With CeOFeP and CeOFeAs in mind as prototypes, we derive an extended Anderson lattice model appropriate for these quaternary systems. We show that the Kondo screening of the f-moments are efficiently suppressed by the d-electron ordering. We also argue that, inside the d-electron ordered state (as in CeOFeAs), the f-moments provide a rare realization of a quantum frustrat…
LDA+DMFT (Local Density Approximation combined with Dynamical Mean-Field Theory) computation scheme has been used to calculate spectral properties of LaFeAsO -- the parent compound for new high-T$_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…
The fluorine-doped rare-earth iron oxypnictide series SmFeAsO$_{1-x}$F$_x$ (0 $\leq x \leq$ 0.10) was investigated with high resolution powder x-ray scattering. In agreement with previous studies, the parent compound SmFeAsO exhibits a tetragonal-to-orthorhombic structural distortion at T$\rm{_{S}}$~=~130~K which is rapidly suppressed by $x \simeq$ 0.10 deep within the superconducting dome. The change in unit cell symmetry is followed by a previously unreported magnetoelastic distortion at 120~K. The temperature dependence of the thermal expansion coefficient $α_{V}$ reveals a rich phase diagr…
Using {\it ab initio} molecular dynamics we investigate the electronic and lattice structure of $A$Fe$_2$As$_2$ ($A$=Ca, Sr, Ba) under pressure. We find that the structural phase transition (orthorhombic to tetragonal symmetry) is always accompanied by a magnetic phase transition in all the compounds, while the nature of the transitions is different for the three systems. Our calculations explain the origin of the existence of a collapsed tetragonal phase in CaFe$_2$As$_2$ and its absence in BaFe$_2$As$_2$. We argue that changes of the Fermi surface nesting features dominate the phase transiti…
Unconventional superconductivity and magnetism are intertwined on a microscopic level in a wide class of materials, including high-$T_c$ cuprates, iron pnictides, and heavy-fermion compounds. A new approach to this most fundamental and hotly debated subject focuses on the role of interactions between superconducting electrons and bosonic fluctuations at the interface between adjacent layers in heterostructures. A recent state-of-the-art molecular-beam-epitaxy technique has enabled us to fabricate superlattices consisting of different heavy-fermion compounds with atomic thickness. These Kondo s…
NdFeAsO0.88F0.12 belongs to the recently discovered family of high-TC iron-based superconductors. The influence of high pressure on transport properties of this material has been studied. Contrary to La-based compounds, we did not observe a maximum in TC under pressure. Under compression, TC drops rapidly as a linear function of pressure with the slope k = -2.8 \pm 0.1 K / GPa. The extrapolated value of TC at zero pressure is about TC (0) = 51.7 \pm 0.4 K. At pressures higher than ~18.4 GPa, the superconducting state disappears at all measured temperatures. The resistance changes slope and sho…
The Coulomb repulsion, impeding electrons' motion, has an important impact on the charge dynamics. It mainly causes a reduction of the effective metallic Drude weight (proportional to the so-called optical kinetic energy), encountered in the optical conductivity, with respect to the expectation within the nearly-free electron limit (defining the so-called band kinetic energy), as evinced from band-structure theory. In principle, the ratio between the optical and band kinetic energy allows defining the degree of electronic correlations. Through spectral weight arguments based on the excitation …
Many recently discovered advanced materials, such as high-Tc cuprates, iron pnictides and several heavy-fermions, exhibit a rich phase diagram suggesting the presence of different competing interactions that would lead to various types of ordering. Nevertheless, there is not yet a clear unifying picture allowing the understanding of the detailed mechanisms that generate such competing interactions. Having such a picture, however, could quite well be at the very roots of the requirements for understanding high-Tc superconductivity in cuprates and pnictides, for instance. In this work we conside…
An overarching question in strongly correlated electron systems is how the landscape of quantum phases emerges from electron correlations. The method of extended dynamical mean field theory (EDMFT) has been developed for clean lattice models of the correlated electrons. For such models, not only onsite Hubbard-like interactions are important, but so are intersite interactions. Importantly, the EDMFT method treats the interplay between the onsite and intersite interactions dynamically. It was initially formulated for models of the two-band Anderson-lattice type with intersite interactions, as w…
I describe early work on strongly correlated electron systems [SCES] from the perspective of a theoretical physicist who, while a participant in their reductionist top- down beginnings, is now part of the paradigm change to a bottom-up "emergent" approach with its focus on using phenomenology to find the organizing principles responsible for their emergent behavior disclosed by experiment---and only then constructing microscopic models that incorporate these. After considering the organizing principles responsible for the emergence of plasmons, quasiparticles, and conventional superconductivit…
