We have performed an extensive ab initio LDA and LSDA+U calculations of electronic structure of newly discovered high-temperature superconducting series ReO(1-x)F(x)FeAs (Re=La,Ce, Pr, Nd, Sm and hypothetical case of Re=Y). In all cases we obtain almost identical electronic spectrum (both energy dispersions and the densities of states) in rather wide energy interval (about 2 eV) around the Fermi level. We also debate that this fact is unlikely to be changed by the account of strong correlations. It leads inevitably to the same critical temperature Tc of superconducting transition in any theoretical BCS-like mechanism of Cooper pair formation. We argue that the experimentally observed variations of Tc for different rare-earth substitutions are either due to disorder effects or less probably because of possible changes in spin-fluctuation spectrum of FeAs layers caused by magnetic interactions with rare-earth spins in ReO layers.
The recent discovery of a new class of superconducting oxypnictides with high transition temperatures may have profound implications for understanding unconventional high-temperature superconductivity. Like the cuprates, the oxypnictides seem to manifest an interleaving of charge donor and superconducting layers emerging upon doping of an antiferromagnetic parent semi-metal. Here we report magneto-transport measurements of three rare earth (Re = La, Nd, Sm) oxypnicide compounds with the transition temperatures near the maximum reported to date, in very high DC and pulsed magnetic fields up to …
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…
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…
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 …
Different element substitution effects in transition metal oxypnictide Re(O$_{1-x}$F$_x$)TAs with Re=La, Ce, Nd, Eu, Gd, Tm, T=Fe, Ni, Ru, were studied. Similar to the La- or Ce-based systems, we found that the pure NdOFeAs shows a strong resistivity anomaly near 145 K, which was ascribed to the spin-density-wave instability. Electron doping by F increases T$_c$ to about 50 K. While in the case of Gd, the T$_c$ is reduced below 10 K. The tetragonal ZrCuSiAs-type structure could not be formed for Eu or Tm substitution in our preparing process. For Ni-based case, although both pure and F-doped L…
Rare-earth L$_{3}$-edge X-ray absorption near edge structure (XANES) spectroscopy has been used to study REOFeAs (RE=La, Pr, Nd, Sm) oxypnictides. The Nd L$_{3}$ XANES due to 2p$_{3/2}\to5ε$d transition shows a substantial change in both white line (WL) spectral weight and the higher energy multiple scattering resonances with the partial substitution of O by F. A systematic change in the XANES features is seen due to varying lattice parameters with ionic radius of the rare earth. On the other hand, we hardly see any change across the structural phase transition. The results provide timely info…
Local structure of REOFeAs (RE=La, Pr, Nd, Sm) system has been studied as a function of chemical pressure varied due to different rare-earth size. Fe K-edge extended X-ray absorption fine structure (EXAFS) measurements in the fluorescence mode has permitted to compare systematically the inter-atomic distances and their mean square relative displacements (MSRD). We find that the Fe-As bond length and the corresponding MSRD hardly show any change, suggesting the strongly covalent nature of this bond, while the Fe-Fe and Fe-RE bond lengths decrease with decreasing rare earth size. The results pro…
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…
High-resolution and high-flux neutron as well as X-ray powder-diffraction experiments were performed on the oxypnictide series LaO(1-x)FxFeAs with 0<x<0.15 in order to study the crystal and magnetic structure. The magnetic symmetry of the undoped compound corresponds to those reported for ReOFeAs (with Re a rare earth) and for AFe2As2 (A=Ba, Sr) materials. We find an ordered magnetic moment of 0.63(1)muB at 2 K in LaOFeAs, which is significantly larger than the values previously reported for this compound. A sizable ordered magnetic moment is observed up to a F-doping of 4.5% whereas there is …
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…
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…
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…
A neptunium analogue of the LaFeAsO tetragonal layered compound has been synthesized and characterized by a variety of experimental techniques. The occurrence of long-range magnetic order below a critical temperature T_N = 57 K is suggested by anomalies in the temperature-dependent magnetic susceptibility, electrical resistivity, Hall coefficient, and specific heat curves. Below T_N, powder neutron diffraction measurements reveal an antiferromagnetic structure of the Np sublattice, with an ordered magnetic moment of 1.70(0.07) μ_B aligned along the crystallographic c-axis. No magnetic order ha…
We study a spin $S$ quantum Heisenberg model on the Fe lattice of the rare-earth oxypnictide superconductors. Using both large $S$ and large $N$ methods, we show that this model exhibits a sequence of two phase transitions: from a high temperature symmetric phase to a narrow region of intermediate ``nematic'' phase, and then to a low temperature spin ordered phase. Identifying phases by their broken symmetries, these phases correspond precisely to the sequence of structural (tetragonal to monoclinic) and magnetic transitions that have been recently revealed in neutron scattering studies of LaO…
We synthesized the samples Sr$_{1-x}$Sm$_x$FFeAs with ZrCuSiAs-type structure. These samples were characterized by resistivity and susceptibility. It is found that substitution of rare earth metal for alkaline earth metal in this system suppresses the anomaly in resistivity and induces superconductivity. Superconductivity at 56 K in nominal composition Sr$_{0.5}$Sm$_{0.5}$FFeAs is realized, indicating that the superconducting transition temperatures in the iron arsenide fluorides can reach as high as that in oxypnictides with the same structure.
The occurrence of high temperature superconductivity, and the competition with magnetism, in stoichiometric and doped LaOFeAs and isostructural iron-oxypnictides is raising many fundamental questions about the electronic structure and magnetic interactions in this class of materials. There are now sufficient experimental data that it may be possible to identify the important issues whose resolution will lead to the understanding of this system. In this paper we address a number of the important issues. One important characteristic is the Fe-As distance (or more abstractly the pnictogen (Pn) he…
The topological materials have attracted much attention recently. While three-dimensional topological insulators are becoming abundant, two-dimensional topological insulators remain rare, particularly in natural materials. ZrTe5 has host a long-standing puzzle on its anomalous transport properties; its underlying origin remains elusive. Lately, ZrTe5 has ignited renewed interest because it is predicted that single-layer ZrTe5 is a two-dimensional topological insulator and there is possibly a topological phase transition in bulk ZrTe5. However, the topological nature of ZrTe5 is under debate as…
Visualizing the interplay of dual electronic nematicities in kagome superconductors
University of Science and Technology of China（中国科学技术大学）；Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所北京凝聚态物理国家研究中心）；CAS Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences（中国科学院理论物理研究所理论物理国家重点实验室）；Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China（中国科学技术大学微尺度物质科学国家研究中心）；Hefei National Laboratory, University of Science and Technology of China（中国科学技术大学合肥国家实验室）
