Raman spectra have been measured on iron-based quaternary CeO$_{1-x}$F$_x$FeAs and LaO$_{1-x}$F$_x$FeAs with varying fluorine doping at room temperatures. A group analysis has been made to clarify the optical modes. Based on the first principle calculations, the observed phonon modes can be assigned accordingly. In LaO$_{1-x}$F$_x$FeAs, the E$_g$ and A$_{1g}$ modes related to the vibrations of La, are suppressed with increasing F doping. However F doping only has a small effect on the E$_g$ and A$_{1g}$ modes of Fe and As. The Raman modes of La and As are absent in rare-earth substituted CeO$_{1-x}$F$_x$FeAs, and the E$_g$ mode of oxygen, corresponding to the in-plane vibration of oxygen, moves to around 450 cm$^{-1}$ and shows a very sharp peak. Electronic scattering background is low and electron-phonon coupling is not evident for the observed phonon modes. Three features are found above 500 cm$^{-1}$, which may be associated with multi-phonon process. Nevertheless it is also possible that they are related to magnetic fluctuations or interband transitions of d orbitals considering their energies.
Using state-of-the-art first-principles calculations we study the magnetic behaviour of CeOFeAs. We find the Ce layer moments oriented perpendicular to those of the Fe layers. An analysis of incommensurate magnetic structures reveals that the Ce-Ce magnetic coupling is rather weak with, however, a strong Fe-Ce coupling. Comparison of the origin of the tetragonal to orthorhombic structural distortion in CeOFeAs and LaOFeAs show marked differences; in CeOFeAs the distortion is stabilized by a lowering of spectral weight at the Fermi level, while in LaOFeAs by a reduction in magnetic frustration.…
A series of layered CeO$_{1-x}$F$_x$FeAs compounds with x=0 to 0.20 are synthesized by solid state reaction method. Similar to the LaOFeAs, the pure CeOFeAs shows a strong resistivity anomaly near 145 K, which was ascribed to the spin-density-wave instability. F-doping suppresses this instability and leads to the superconducting ground state. Most surprisingly, the superconducting transition temperature could reach as high as 41 K. The very high superconducting transition temperature strongly challenges the classic BCS theory based on the electron-phonon interaction. The very closeness of the …
In this paper we calculate the electron-phonon coupling of the newly-discovered superconductor LaO$_{1-x}$F$_x$FeAs from first-principles, using Density Functional Perturbation Theory. For pure LaOFeAs, the calculated electron-phonon coupling constant $λ=0.21$ and logarithmic-averaged frequency $ω_{ln}=206 K$, give a maximum $T_c$ of 0.8 K, using the standard Migdal-Eliashberg theory. For the $F-$doped compounds, we predict even smaller coupling constants, due to the strong suppression of the electronic Density of States at the Fermi level. To reproduce the experimental $T_c=26 K$, a 5-6 times…
We report density functional theory calculations for the parent compound LaOFeAs of the newly discovered 26K Fe-based superconductor LaO$_{1-x}$F$_x$FeAs. We find that the ground state is an ordered antiferromagnet, with staggered moment about 2.3$μ_B$, on the border with the Mott insulating state. We fit the bands crossing the Fermi surface, derived from Fe and As, to a tight-binding Hamiltonian using maximally localized Wannier functions on Fe 3d and As 4p orbitals. The model Hamiltonian accurately describes the Fermi surface obtained via first-principles calculations. Due to the evident pro…
Diamagnetic susceptibility measurements under high hydrostatic pressure (up to 1.03 GPa) were carried out on the newly discovered Fe-based superconductor LaO_{1-x}F_{x}FeAs(x=0.11). The transition temperature T_c, defined as the point at the maximum slope of superconducting transition, was enhanced almost linearly by hydrostatic pressure, yielding a dT_c/dP of about 1.2 K/GPa. Differential diamagnetic susceptibility curves indicate that the underlying superconducting state is complicated. It is suggested that pressure plays an important role on pushing low T_c superconducting phase toward the …
We have performed 75As Nuclear Magnetic Resonance (NMR) measurements on aligned powders of the new LaO0.9F0.1FeAs superconductor. In the normal state, we find a strong temperature dependence of the spin shift and Korringa behavior of the spin lattice relaxation rate. In the superconducting state, we find evidence for line nodes in the superconducting gap and spin-singlet pairing. Our measurements reveal a strong anisotropy of the spin lattice relaxation rate, which suggest that superconducting vortices contribute to the relaxation rate when the field is parallel to the c-axis but not for the p…
We report the first Nernst effect measurement on the new iron-based superconductor LaO$_{1-x}$F$_{x}$FeAs $(x=0.1)$. In the normal state, the Nernst signal is negative and very small. Below $T_{c}$ a large positive peak caused by vortex motion is observed. The flux flowing regime is quite large compared to conventional type-II superconductors. However, a clear deviation of the Nernst signal from normal state background and an anomalous depression of off-diagonal thermoelectric current in the normal state between $T_{c}$ and 50 K are observed. We propose that this anomaly in the normal state Ne…
Using angle-integrated photoemission spectroscopy we have probed the novel LaO$_{0.9}$F$_{0.1}$FeAs superconductor over a wide range of photon energies and temperatures. We have provided the first full characterization of the orbital character of the VB DOS and of the magnitude of the d-p hybridization energy. Finally, we have identified two characteristic temperatures: 90K where a pseudogap-like feature appears to close and 120K where a sudden change in the DOS near E$_F$ occurs. We associate these phenomena with the SDW magnetic ordering and the structural transition seen in the parent compo…
We present the first experimental results of the lower critical field $H_{c1}$ of the newly discovered F-doped superconductor LaO$_{0.9}$F$_{0.1}$FeAs (F-LaOFeAs) by global and local magnetization measurements. It is found that $H_{c1}$ showed an clear linear-$T$ dependence down to a temperature of 2 K, indicative of an unconventional pairing symmetry with a nodal gap function. Based on the d-wave model, we estimated a maximum gap value $Δ_0=4.0 \pm 0.6$ meV, in consistent with the recent specific heat and point-contact tunneling measurements. Taking the demagnetization factor into account, th…
We present point-contact spectroscopy data for junctions between a normal metal and the newly discovered F-doped superconductor LaO$_{0.9}$F$_{0.1-δ}$FeAs (F-LaOFeAs). A zero-bias conductance peak was observed and its shape and magnitude suggests the presence of Andreev bound states at the surface of F-LaOFeAs, which provides a possible evidence of an unconventional pairing symmetry with a nodal gap function. The maximum gap value $Δ_0\approx3.9\pm0.7$meV was determined from the measured spectra, in good agreement with the recent experiments on specific heat and lower critical field.
We report the theoretical study of the flux-lattice melting in the novel iron-based superconductor $LaO_{0.9}F_{0.1}FeAs$ and $LaO_{0.925}F_{0.075}FeAs$. Using the Hypernetted-Chain closure and an efficient algorithm, we calculate the two-dimensional one-component plasma pair distribution functions, static structure factors and direct correlation functions at various temperatures. The Hansen-Verlet freezing criterion is shown to be valid for vortex-liquid freezing in type-II superconductors. Flux-lattice meting lines for $LaO_{0.9}F_{0.1}FeAs$ and $LaO_{0.925}F_{0.075}FeAs$ are predicted throu…
The densities of the valence and conduction band electronic states of the newly discovered layered superconductors LaOFeAs, LaO$_{0.87}$F$_{0.13}$FeAs (Tc=26 K), SmO$_{0.95}$F$_{0.05}$FeAs and SmO$_{0.85}$F$_{0.15}$FeAs (Tc=43 K) are studied using soft X-ray absorption and emission spectroscopy combined with FP LAPW calculations of LaOFeAs, LaO$_{0.875}$FeAs and LaO$_{0.875}$F${0.125}$FeAs. The Fe 3d-states are localized in energy near the top of the valence band and are partially hybridized with p-type O (2p), As (4p), and La (6p) states approximately 3 eV below the Fermi energy. The Fe L3 X-…
We have studied the newly found superconductor compound LaO$_{1-x}$F$_x$FeAs through the first-principles density functional theory calculations. We find that the parent compound LaOFeAs is a quasi-2-dimensional antiferromgnetic semimetal with most carriers being electrons and with a magnetic moment of $2.3μ_B$ located around each Fe atom on the Fe-Fe square lattice. Furthermore this is a commensurate antiferromagnetic spin density wave due to the Fermi surface nesting, which is robust against the F-doping. The observed superconduction happens on the Fe-Fe antiferromagnetic layer, suggesting a…
We have employed a new route to synthesize single phase F-doped LaOFeAs compound and confirmed the superconductivity above 20 K in this Fe-based system. We show that the new superconductor has a rather high upper critical field of about 54 T. A clear signature of superconducting gap opening below T$_c$ was observed in the far-infrared reflectance spectra, with 2$Δ/\textit{k}T_c\approx$3.5-4.2. Furthermore, we show that the new superconductor has electron-type conducting carrier with a rather low carrier density.
Using state-of-the-art first-principles calculations we have elucidated the complex magnetic and structural dependence of LaOFeAs upon doping. Our key findings are that (i) doping results in an orthorhombic ground state and (ii) there is a commensurate to incommensurate transition in the magnetic structure between $x=0.025$ and $x=0.04$. Our calculations further imply that in this system magnetic order persists up to the onset of superconductivity at the critical doping of $x=0.05$. Finally, our investigations of the undoped parent compound reveal an unusually pronounced dependence of the magn…
By using a two-step method, we successfully synthesized the iron based new superconductor LaO$_{0.9}$F$_{0.1-x}$FeAs. The Hall effect and magnetoresistance were measured in wide temperature region. A negative Hall coefficient R_H has been found implying a dominant conduction by electron-like charge carriers in this material. The charge carrier density determined at 100K is about 9.8E20 cm-3, which is close to the cuprate superconductors. It is further found that the magnetoresistance does not follow the Kohler's law. Meanwhile, the Hall coefficient, the resistivity at 0T, and magnetoresistance…
We report the specific heat measurements on the newly discovered Fe-based layered superconductor LaO_0.9F_{0.1-delta}FeAs with the onset transition temperature T_c \approx 28 K. A nonlinear magnetic field dependence of the electronic specific heat coefficient gamma(H) has been found in the low temperature limit, which is consistent with the prediction for a nodal superconductor. The maximum gap value Delta_0 \approx 3.4$\pm$0.5 meV was derived by analyzing gamma(H) based on the d-wave model. We also detected the electronic specific heat difference between 9 T and 0 T in wide temperature region…
We use group theory to classify the superconducting states of systems with two orbitals on a tetragonal lattice. The orbital part of the superconducting gap function can be either symmetric or anti-symmetric. For the orbital symmetric state, the parity is even for spin singlet and odd for spin triplet; for the orbital anti-symmetric state, the parity is odd for spin singlet and even for spin triplet. The gap basis functions are obtained with the use of the group chain scheme by taking into account the spin-orbit coupling. In the weak pairing limit, the orbital anti-symmetric state is only stab…
We have studied the reflectance of the recently discovered superconductor LaO_0.9F0.FeAs in a wide energy range from the far infrared to the visible regime. We report on the observation of infrared active phonons, the plasma edge (PE) and possible interband transitions. On the basis of this data and the reported in-plane penetration depth lambda_L(0) about 254 nm [H. Luetkens et al., Phys. Rev. Lett. v. 101, 0970009 (2008)] a disorder sensitive relatively small value of the total electron electron-boson coupling constant lambda_tot=lambda_e-ph+lambda_e-sp ~ 0.6 +- 0.35 can be estimated adoptin…
The electron-phonon coupling of LaO$_{1-x}$F$_x$FeAs is re-investigated on the basis of density functional theory in local density approximation. The implications of the $(π,π)$ nesting of the Fermi surfaces are carefully studied and found to lead to a non-standard electron-phonon coupling of the corresponding Fe in-plane breathing mode, which might make a strong contribution to the high superconducting transition temperature. The semi-metallic behavior of the undoped material is also further illuminated.
We report resistivity and upper critical field B_c2(T) data for As deficient LaO_(0.9)F_(0.1)FeAs_(1-delta) in a wide temperature and high field range up to 60 T. These disordered samples exhibit a slightly enhanced superconducting transition at T_c = 29 K and a significantly enlarged slope dB_(c2))/dT = -5.4 T/K near T_c which contrasts with a flattening of B_(c2)(T) starting near 23 K above 30 T. This flattening is interpreted as Pauli limiting behaviour (PLB) with B_(c2)(0) approx 63 T. We compare our results with B_(c2)(T)-data reported in the literature for clean and disordered samples. W…
In two recent articles (cond-mat/0606177 and arXiv:0804.1615), we have suggested a unified theory of superconductivity based on the real-space spin-parallel electron pairing and superconducting mechanism and have shown that the stable hexagonal and tetragonal vortex lattices (the optimal doping phases) can be expected in the newly discovered LaO{1-x}F{x}FeAs (x0=1/7=0.1428) and SmO{1-x}F{x}FeAs (x0=1/6=0.1667), respectively. In this paper, we present a theoretical study of the effects of hydrostatic and anisotropic pressure on the superconducting transition temperature Tc of the Fe-based layer…
We report the synthesis and characterization of antimony doped oxypnictide superconductor, LaO0.8F0.2FeAs1-xSbx (x = 0.05 and 0.10). The parent compound LaOFeAs with fluorine doping exhibits superconductivity at maximum transition temperature ~ 28.5 K [11]. Here we partially substitute As by Sb (LaO0.8F0.2FeAs1-xSbx) and observe enhancement of the transition temperature to 30.1 K. This is the only instance so far where Tc increases with doping in the conducting layer (FeAs) and this leads to the highest transition temperature in any La-based oxypnictide. XRD and EDAX measurements confirm phase…
We discuss the electronic structure, lattice dynamics and electron-phonon interaction of newly discovered superconductor LaO$_{0.5}$F$_{0.5}$BiS$_{2}$ using density functional based calculations. A strong Fermi surface nesting at $\mathbf{k}$=($π$,$π$,0) suggests a proximity to charge density wave instability and leads to imaginary harmonic phonons at this $\mathbf{k}$ point associated with in-plane displacements of S atoms. Total energy analysis resolves only a shallow double-well potential well preventing the appearance of static long-range order. Both harmonic and anharmonic contributions t…
In high-transition temperature (high-Tc) copper oxides, it is generally believed that antiferromagnetism plays a fundamental role in the superconducting mechanism because superconductivity occurs when mobile electrons or holes are doped into the antiferromagnetic parent compounds. The recent discovery of superconductivity in the rare-earth (R) iron-based oxide systems [RO1-xFxFeAs] has generated enormous interest because these materials are the first noncopper oxide superconductors with Tc exceeding 50 K. The parent (nonsuperconducting) LaOFeAs material is metallic but shows anomalies near 150…
Here we report the superconductivity in the iron-based oxyarsenide Sm[O1-xFx]FeAs, with the onset resistivity transition temperature at 55.0 K and Meissner transition at 54.6 K. This compound has the same crystal structure as LaOFeAs with shrunk crystal lattices, and becomes the superconductor with the highest critical temperature among all materials besides copper oxides.
The specific heat $C(T)$ of new iron-based high-$T_c$ superconductor SmO$_{1-x}$F$_x$FeAs ($0 \leq x \leq 0.2$) was systematically studied. For undoped $x$ = 0 sample, a specific heat jump was observed at 130 K. This is attributed to the structural or spin-density-wave (SDW) transition, which also manifests on resistivity as a rapid drop. However, this jump disappears with slight F doping in $x$ = 0.05 sample, although the resistivity drop still exists. The specific heat $C/T$ shows clear anomaly near $T_c$ for $x$ = 0.15 and 0.20 superconducting samples. Such anomaly has been absent in LaO$_{…
We report experimental results of ^{75}As and ^{139}La nuclear magnetic resonance (NMR) in the iron-based layered La(O_{1-x}F_{x})FeAs (x= 0.0, 0.04 and 0.11) system. In the undoped LaOFeAs, 1/T_1 of ^{139}La exhibits a distinct peak at T_N ~ 142 K below which the spectra become broadened due to the internal magnetic field attributed to an antiferromagnetic (AFM) ordering. In the 4% F-doped sample, 1/T_1T exhibits a Curie-Weiss temperature dependence down to 30 K, suggesting the development of AFM spin fluctuations with decreasing temperature. In the 11% F-doped sample, in contrast, pseudogap …
This paper explains the multi-orbital band structures and itinerant magnetism of the iron-pnictide and chalcogenides. We first describe the generic band structure of an isolated FeAs layer. Use of its Abelian glide-mirror group allows us to reduce the primitive cell to one FeAs unit. From density-functional theory, we generate the set of eight Fe $d$ and As $p$ localized Wannier functions for LaOFeAs and their tight-binding (TB) Hamiltonian, $h(k)$. We discuss the topology of the bands, i.e. allowed and avoided crossings, the origin of the d6 pseudogap, as well as the role of the As $p$ orbita…
