Ab-initio perspective on structural and electronic properties of iron-based superconductors
Daniel Guterding, Steffen Backes, Milan Tomic, Harald O. Jeschke, Roser Valenti
备注：
Final report of the authors' contribution to project SPP1458 (Superconductivity in iron pnictides) of the German Research Foundation; Accepted for publication in Physica Status Solidi B
The discovery of iron pnictides and iron chalcogenides as a new class of unconventional superconductors in 2008 has generated an enourmous amount of experimental and theoretical work that identifies these materials as correlated metals with multiorbital physics, where magnetism, nematicity and superconductivity are competing phases that appear as a function of pressure and doping. A microscopic understanding of the appearance of these phases is crucial in order to determine the nature of superconductivity in these systems. Here we review our recent theoretical efforts to describe and understand from first principles the properties of iron pnictides and chalcogenides with special focus on (i) pressure dependence, (ii) effects of electronic correlation and (iii) origin of magnetism and superconductivity.
It is shown that a generic form of an antiferromagnetic wave function opens strong electron-phonon coupling channels in the iron-based superconductors. In the nonmagnetic state these channels exist locally on a single iron atom, but are canceled out between the two iron atoms in the primitive unit cell. Our findings are based on symmetry and the presence of an xz/yz Fermi surface near the M point and thus should be relevant for the known iron-based pnictide or chalcogenide superconductors.
The second class of high-temperature superconductors (HTSCs), iron-based pnictides and chalcogenides, necessarily contain Fe$_2$$X_2$ ("$X$" refers to a pnictogen or a chalcogen element) layers, just like the first class of HTSCs which possess the essential CuO$_2$ sheets. So far, dozens of iron-based HTSCs, classified into nine groups, have been discovered. In this article, the crystal-chemistry aspects of the known iron-based superconductors are reviewed and summarized by employing "hard and soft acids and bases (HSAB)" concept. Based on these understandings, we propose an alternative route …
Electronic correlations were long suggested not only to be responsible for the complexity of many novel materials, but also to form essential prerequisites for their intriguing properties. Electronic behavior of iron-based superconductors is far from conventional, while the reason for that is not yet understood. Here we present a combined study of the electronic spectrum in the iron-based superconductor FeSe by means of angle-resolved photoemission spectroscopy (ARPES) and dynamical mean field theory (DMFT). Both methods in unison reveal strong deviations of the spectrum from single-electron a…
Microscopic origin of pressure-induced phase transitions in iron-pnictide $AFe_2As_2$ superconductors: an {ab initio} molecular-dynamics study
用{ \it ab initio}分子动力学方法研究了加压下$A$ Fe $_2$ As $_2$（$A$ =Ca，Sr，Ba）的电子和晶格结构.我们发现，结构相变（正交到四面体对称性）总是伴随着一个磁相变在所有的化合物，而过渡的性质是不同的三个系统。计算结果解释了CaFe $_2$ As $_2$中存在塌缩的四方相，而BaFe $_2$ As $_2$中不存在塌缩的四方相的原因.我们认为，费米面嵌套功能的变化主导的相变压力下，而不是自旋挫折或近藤的情况。超导电性的后果进行了讨论。
Quasiparticle excitations provide viable information on the physics of unconventional superconductors. Higgs and Leggett modes are some of the classic examples. Another important bosonic excitation is the spin exciton originating from the sign-changing superconducting gap structure. Here we report a direct observation of the temperature-dependent spin exciton in the Andreev spectra of iron-based superconductors. Combined with the other experimental evidence, our observation confirms the extended $s$-wave ($s_\pm$) order parameter symmetry and indirectly proves the spin-fluctuation mechanism of…
This chapter gives an overview of the progress in the field of computational superconductivity. Following the MgB2 discovery (2001), there has been an impressive acceleration in the development of methods based on Density Functional Theory to compute the critical temperature and other physical properties of actual superconductors from first-principles. State-of-the-art ab-initio methods have reached predictive accuracy for conventional (phonon-mediated) superconductors, and substantial progress is being made also for unconventional superconductors. The aim of this chapter is to give an overvie…
Among the mysteries surrounding unconventional, strongly correlated superconductors is the possibility of spatial variations in their superfluid density. We use atomic-resolution Josephson scanning tunneling microscopy to reveal a strongly inhomogeneous superfluid in the iron-based superconductor FeTe0.55Se0.45. By simultaneously measuring the topographic and electronic properties, we find that this inhomogeneity in the superfluid density is not caused by structural disorder or strong inter-pocket scattering, and does not correlate with variations in Cooper pair-breaking gap. Instead, we see a…
We have performed x-ray magnetic circular dichroism (XMCD) measurements on the iron-based superconductor Sr$_2$VFeAsO$_{3-δ}$ to study the origin of weak ferromagnetism (WFM) reported for this compound. While Fe 3$d$ electrons show a magnetic response similar to the other iron pnictides, signals from V 3$d$ electrons remain finite at zero magnetic field and may be responsible for the WFM.
In a fully-gapped superconductor the electronic Raman response has a pair-breaking peak at twice the superconducting gap $Δ$, if the Bogoliubov excitations are uncorrelated. Motivated by the iron based superconductors, we study how this peak is modified if the superconducting phase hosts a nematic-structural quantum critical point. We show that, upon approaching this point by tuning, e.g., doping, the growth of nematic correlations between the quasiparticles transforms the pair-breaking peak into a nematic resonance. The mode energy is below 2$Δ$, and stays finite at the quantum critical point…
Triplet pairing, orbital selectivity and correlations in Iron-based superconductors
University of Cincinnati（辛辛那提大学）；Max-Planck-Institut für Festkörperforschung（马克斯·普朗克固体研究所）；Rutgers University（罗格斯大学）；Royal Holloway, University of London（伦敦大学皇家霍洛威学院）
An exact particle-hole transformation is discovered in a local-moment model for a single layer of heavily electron-doped FeSe. The model harbors hidden magnetic order between the iron d_xz and d_yz orbitals at the wavenumber (pi,pi). It potentially is tied to the magnetic resonances about the very same Neel ordering vector that have been recently discovered in intercalated FeSe. Upon electron doping, the local-moment model successfully accounts for the electron-pocket Fermi surfaces observed experimentally at the corner of the two-iron Brillouin zone in electron-doped FeSe, as well as for isot…
We study the superconducting instability mediated by spin fluctuations in the Eliashberg theory for a minimal two-band model of iron-based superconductors. While antiferromagnetic spin fluctuations can drive superconductivity (SC) as is well established, we find that spin fluctuations necessarily contain a contribution to suppress SC even though SC can eventually occur at lower temperatures. This self-restraint effect stems from a general feature of the spin-fluctuation mechanism, namely the repulsive pairing interaction, which leads to phase frustration of the pairing gap and consequently the…
We discuss the role of strong Coulomb interactions in iron-based superconductors (FeSCs). The presumed $s^{\pm}$ character of these superconductors means that the condensate is not symmetry protected against Coulomb repulsion. Remarkably, the transition temperatures and the excitation gap are quite robust across the large family of iron based superconductors, despite drastic changes in Fermi surface geometry. The Coulomb problem is to understand how these superconductors avoid the strong onsite Coulomb interaction at the iron atoms, while maintaining a robust transition temperature. Within the…
Raman scattering as a probe of charge nematic fluctuations in iron based superconductors
本文报道了BaFe $_2$ As $_2$和Sr（Fe $_{1-x}$ Co $_x$）$_2$ As $_2$（x=0.04）单晶四元相中电荷涨落的拉曼散射测量。在这两个系统中，所观察到的居里-外斯波动被发现表现出发散的居里-外斯行为与非常相似的特征温度标度，表明在122铁基超导体的普遍趋势，对电荷的有序。
The experimentally observed bad metal behavior in parent iron pnictides and chalcogenides suggests that these systems contain strong electronic correlations and are on the verge of a metal-to-insulator transition. The magnetic excitations in this bad-metal regime mainly derive from the incoherent part of the electronic spectrum away from the Fermi energy. We present a microscopic study of the exchange interactions in such a regime within a slave rotor approach. We find that the exchange interaction is maximized near the Mott transition. Generalizations to the multi-orbital case are discussed, …
Electronic nematicity is often found in unconventional superconductors, suggesting its relevance for electronic pairing. In the strongly hole-doped iron-based superconductors, the symmetry channel and strength of the nematic fluctuations, as well as the possible presence of long-range nematic order, remain controversial. Here, we address these questions using transport measurements under elastic strain. By decomposing the strain response into the appropriate symmetry channels, we demonstrate the emergence of a giant in-plane symmetric contribution, associated with the growth of both strong ele…
Unconventional superconductivity in iron pnictides and chalcogenides has been suggested to be controlled by the interplay of low-energy antiferromagnetic spin fluctuations and the particular topology of the Fermi surface in these materials. Based on this premise, one would also expect the large class of isostructural and isoelectronic iron germanide compounds to be good superconductors. As a matter of fact, they, however, superconduct at very low temperatures or not at all. In this work we establish that superconductivity in iron germanides is suppressed by strong ferromagnetic tendencies, whi…
