Theory of the magnetic moment in iron pnictides

We show that the combined effects of spin orbit, monoclinic distortion, and p-d hybridization in tetrahedrally coordinated Fe in LaFeAsO invalidate the naive Hund's rule filling of the Fe d levels. The two highest occupied levels have one electron each, but, as a result of differing p-d hybridizations, the upper level is more itinerant, while electrons in the lower level are more localized. The resulting magnetic moment is highly anisotropic with an in-plane value of 0.25 micro_B-0.35 micro_B per Fe and a z projection of 0.06 micro_B, both of which are in agreement with experiment.     

Influence of electronic correlations on orbital polarizations in the parent and doped iron pnictides

Orbital polarization and electronic correlation are two essential aspects in understanding the normal-state and superconducting properties of multi-orbital FeAs-based superconductors. In this paper, we present a systematic study on the orbital polarization of iron pnictides from weak to strong Coulomb correlations within the Kotliar-Ruckenstein slave boson approach. The magnetic phase diagram of the two-orbital model for LaFeAsO clearly shows that a striped antiferromagnetic metallic phase with orbital polarization exists over a wide doping range, in addition to the Slater-type insulator, Mott insulator and paramagnetic phases. A reversal of the orbital polarization occurs in the intermediate correlation regime in the absence of the crystal field splitting; however, a small crystal field splitting considerably enhances the orbital polarization, and stabilizes the xz-type orbital order. We argue that the ferro-orbital polarization is characteristic of a density wave, and leads to a pseudogap-like behavior in the density of states.     

Phase and vortex correlations in superconducting Josephson-junction arrays at irrational magnetic frustration

Phase coherence and vortex order in a Josephson-junction array at irrational frustration are studied by extensive Monte Carlo simulations using the parallel-tempering method. A scaling analysis of the correlation length of phase variables in the full equilibrated system shows that the critical temperature vanishes with a power-law divergent correlation length and critical exponent nuph, in agreement with recent results from resistivity scaling analysis. A similar scaling analysis for vortex variables reveals a different critical exponent nuv, suggesting that there are two distinct correlation lengths associated with a decoupled zero-temperature phase transition.     

The puzzle of high temperature superconductivity in layered iron pnictides and chalcogenides

The response of the worldwide scientific community to the discovery in 2008 of superconductivity at T _c?=?26?K in the Fe-based compound LaFeAsO_1?x F _x has been very enthusiastic. In short order, other Fe-based superconductors with the same or related crystal structures were discovered with T _c up to 56?K. Many experiments were carried out and theories formulated to try to understand the basic properties of these new materials and the mechanism for T _c. In this selective critical review of the experimental literature, we distill some of this extensive body of work, and discuss relationships between different types of experiments on these materials with reference to theoretical concepts and models. The experimental normal-state properties are emphasized, and within these the electronic and magnetic properties because of the likelihood of an electronic/magnetic mechanism for superconductivity in these materials.     

Pnicogen-bridged antiferromagnetic superexchange interactions in iron pnictides

The first-principles electronic structure calculations made substantial contribution to study of high T_c iron-pnictide superconductors. By the calculations, LaFeAsO was first predicted to be an antiferromagnetic semimetal, and the novel bi-collinear antiferromagnetic order was predicted for α-FeTe. Moreover, based on the calculations the underlying mechanism was proposed to be Arsenic-bridged antiferromagnetic superexchange interaction between the next-nearest neighbor Fe moments. In this article, this physical picture is further presented and discussed in association with the elaborate first-principles calculations on LaFePO. The further discussion of origin of the magnetism in iron-pnictides and in connection with superconductivity is presented as well.     

Conductivity anisotropy in the antiferromagnetic state of iron pnictides

Recent experiments on iron pnictides have uncovered a large in-plane resistivity anisotropy with a surprising result: The system conducts better in the antiferromagnetic x direction than in the ferromagnetic y direction. We address this problem by calculating the ratio of the Drude weight along the x and y directions, D(x)/D(y), for the mean-field Q=(π,0) magnetic phase diagram of a five-band model for the undoped pnictides. We find that D(x)/D(y) ranges between 0.2相似文献   

Looking at the superconducting gap of iron pnictides

THz and infrared spectroscopies are widely utilized to investigate the electrodynamic properties of the novel iron-based superconductors in the normal and superconducting states. Besides electronic excitations and correlations, electron-phonon coupling and the influence of magnetism, the experiments yield important information on low-lying excitations and help to clarify the number and symmetry of superconducting gaps. While the experimental data of different groups converge, the interpretation is still under debate. Here we review the status of optical investigations on the superconducting state for the 122 and 11 family of iron pnictides.     

Effect of correlations and doping on the spin susceptibility of iron pnictides: the case of KFe2As2

The temperature dependence of the paramagnetic susceptibility of the iron pnictide superconductor KFe₂As₂ and its connection with the spectral properties of that material is investigated by a combination of density functional theory (DFT) in the local density approximation and dynamical mean-field theory (DMFT). Unlike other iron pnictide parent compounds where the typical oxidation state of iron is 2, the formal valence of Fe in KFe₂As₂ is 2.5, corresponding to an effective doping with 0.5 hole per iron atom compared to, for example, BaFe₂As₂. This shifts the chemical potential and thereby reduces the distance between the peaks in the spectral functions of KFe₂As₂ and the Fermi energy as compared to BaFe₂As₂. The shift, which is clearly seen on the level of DFT as well as in DMFT, is further enhanced by the strong electronic correlations in KFe₂As₂. In BaFe₂As₂ the presence of these peaks results (Phys. Rev. B 86, 125124 (2012)) in a temperature increase in the susceptibility up to a maximum at ～1000 K. While the temperature increase was observed experimentally the decrease at even higher temperatures is outside the range of experimental observability. We show that in KFe₂As₂ the situation is different. Namely, the reduction of the distance between the peaks and the Fermi level due to doping shifts the maximum in the susceptibility to much lower temperatures, such that the decrease in the susceptibility becomes visible in experiment.     

Band-dependent quasiparticle dynamics in the hole-doped Ba-122 iron pnictides

We report on band-dependent quasiparticle dynamics in the hole-doped Ba-122 pnictides measured by ultrafast pump-probe spectroscopy. In the superconducting state of the optimal and over hole-doped samples, we observe two distinct relaxation processes: a fast component whose decay rate increases linearly with excitation density and a slow component whose relaxation is independent of excitation strength. We argue that these two components reflect the recombination of quasiparticles in the two hole bands through intraband and interband processes. We also find that the thermal recombination rate of quasiparticles increases quadratically with temperature in all samples. The temperature and excitation density dependence of the decays indicates fully gapped hole bands and nodal or very anisotropic electron bands.     

Nonmagnetic impurity effects and neutron scattering spectrum in iron pnictides

We study the effect of local impurity and the neutron scattering spectrum based on the five-orbital model obtained by the first principle calculation for iron pnictides. We find that the interband impurity scattering is induced by the complex multiorbital structure. This fact means that the fully-gapped sign-reversing s-wave state, which is predicted by spin-fluctuation theories, is very fragile against impurities. The result suggests a reasonable possibility that the fully-gapped s-wave state without sign reversal (s₊₊-wave) would be realized in dirty iron pnictides. We also find that broad peak structure observed in the neutron scattering measurements can be explained by the s₊₊-wave state.     

Universal correlations, pseudo‐gaps and condensation mechanisms in high‐Tc superconductors

We combine universal correlations between T_c and n_s/m^* (superconducting carrier density/effective mass) found by μSR with the pseudo gap behavior found in the underdoped region by various techniques to develop a picture for explaining doping dependence of high‐T_c superconductivity in terms of a crossover from Bose–Einstein to BCS condensation. μSR results in overdoped and Zn‐substituted systems suggest that behavior on the high‐density side is more complicated than expected in a simple BCS model. This revised version was published online in August 2006 with corrections to the Cover Date.     

Local magnetic fields on19F in iron studied up to Tc

The temperature dependence of two local fields for fluorine in iron was studied from 600 K up to T_c by the time differential perturbed angular distribution method (TDPAD). A third local field was found at 1000 K.     

Theory of two-magnon Raman scattering in iron pnictides and chalcogenides

Although the parent iron-based pnictides and chalcogenides are itinerant antiferromagnets, the use of local moment picture to understand their magnetic properties is still widespread. We study magnetic Raman scattering from a local moment perspective for various quantum spin models proposed for this new class of superconductors. These models vary greatly in the level of magnetic frustration and show a vastly different two-magnon Raman response. Light scattering by two-magnon excitations thus provides a robust and independent measure of the underlying spin interactions. In accord with other recent experiments, our results indicate that the amount of magnetic frustration in these systems may be small.     

Anisotropic in-plane resistivity in the nematic phase of the iron pnictides

We show that the interference between scattering by impurities and by critical spin fluctuations gives rise to anisotropic transport in the Ising-nematic state of the iron pnictides. The effect is closely related to the non-Fermi-liquid behavior of the resistivity near an antiferromagnetic quantum critical point. Our theory not only explains the observed sign of the resistivity anisotropy Δρ in electron-doped systems but also predicts a sign change of Δρ upon sufficient hole doping. Furthermore, our model naturally addresses the changes in Δρ upon sample annealing and alkaline-earth substitution.     

Geometrical frustration and static correlations in a simple glass former

We study the geometrical frustration scenario of glass formation for simple hard-sphere models. We find that the dual picture in terms of defects brings little insight and no theoretical simplification for the understanding of the slowing down of relaxation, because of the strong frustration characterizing these systems. The possibility of a growing static length is furthermore found to be physically irrelevant in the regime that is accessible to computer simulations.     

Superconducting gap in iron pnictides studied by optical spectroscopy

We investigated the in-plane optical spectrum of a Co-doped Ba(Fe_0.94Co_0.06)₂As₂ single crystal showing superconductivity below . In the normal state, the low-energy optical conductivity spectrum can be decomposed into a sharp Drude term and a broad “incoherent” term. Below T_c, an s-wave-like superconducting gap appears in both components. We also investigated a magnetic or spin-density-wave gap in the detwinned parent compound.     

Antiferromagnetic order in multiband Hubbard models for iron pnictides

We investigate multiband Hubbard models for the three iron 3d t(2g) bands and the two iron 3d e(g) bands in LaOFeAs by means of the Gutzwiller variational theory. Our analysis of the paramagnetic ground state shows that neither Hartree-Fock mean-field theories nor effective spin models describe these systems adequately. In contrast to Hartree-Fock-type approaches, the Gutzwiller theory predicts that antiferromagnetic order requires substantial values of the local Hund's-rule exchange interaction. For the three-band model, the antiferromagnetic moment fits experimental data for a broad range of interaction parameters. However, for the more appropriate five-band model, the iron e(g) electrons polarize the t(2g) electrons and they substantially contribute to the ordered moment.     

Observations of ferromagnetic correlations at high temperatures in paramagnetic iron

Polarised neutron scattering with polarisation analysis has been used to obtain a unique measurement of the paramagnetic fluctuations in iron at temperatures between 1273 and 1573 K. The results clearly demonstrate almost complete ferromagnetic correlation over distances up to 15 Å. The average moment per atom taking part in the correlation and giving rise to paramagnetic scattering is about 1.3μ_B. These findings should lead to a better understanding of paramagnetism in metals.     

基于高温超导量子干涉仪的超低场核磁共振成像研究

对基于高温超导量子干涉仪的低场核磁共振成像进行了较为系统的探索.首先对低场核磁共振系统进行了改进和完善,使得装置能够用于成像实验.在此基础上进行了一维、二维成像实验并取得了成功.二维成像分别采用了直接背投影成像法和傅里叶变换重建法.采用直接背投影方法成功获得了不同水样品分布的图形并与实物符合较好,同时还尝试对生物样品如青椒和芹菜的切片进行了成像,也得到了符合原物的二维投影像.尝试用傅里叶变换法对水样品进行成像,得到的图形能够显示样品轮廓,但信噪比偏低.对两种二维成像方法进行了比较和讨论.     

Simple algorithm in time-window extending for magnetic relaxation in high Tc superconductors

A one to one map is established between the magnetic-hysteresis-loop (MHL) measurements and the magnetization relaxation measurements performed at the same external field, noticeably keeping no uncertainties of such factors as the microscopic attempt frequency v ₀ and the hopping distance l _hop for pinned flux motion. By utilizing this map, we are able to construct and extend the magnetization relaxation data from the corresponding reported MHL measurements. The present algorithm proves to be reliable and simple for investigations of the U(J) behavior and relaxation effects.