Using first principles calculations, we analyze structural and magnetic trends as a function of charge doping and pressure in BaFe$_2$As$_2$, and compare to experimentally established facts. We find that density functional theory, while accurately reproducing the structural and magnetic ordering at ambient pressure, fails to reproduce some structural trends as pressure is increased. Most notably, the Fe-As bondlength which is a gauge of the magnitude of the magnetic moment, $μ$, is rigid in experiment, but soft in calculation, indicating residual local Coulomb interactions. By calculating the magnitude of the magnetic ordering energy, we show that the disruption of magnetic order as a function of pressure or doping can be qualitatively reproduced, but that in calculation, it is achieved through diminishment of $|μ|$, and therefore likely does not reflect the same physics as detected in experiment. We also find that the strength of the stripe order as a function of doping is strongly site-dependent: magnetism decreases monotonically with the number of electrons doped at the Fe site, but increases monotonically with the number of electrons doped at the Ba site. Intra-planar magnetic ordering energy (the difference between checkerboard and stripe orderings) and interplanar coupling both follow a similar trend. We also investigate the evolution of the orthorhombic distortion, $e=(a-b)/(a+b),$ as a function of $μ$, and find that in the regime where experiment finds a linear relationship, our calculations are impossible to converge, indicating that in density functional theory, the transition is first order, signalling anomalously large higher order terms in the Landau functional.
The discovery of EuFeAs2, currently the only charge-neutral parent phase of the 112-type iron-pnictide system, provides a new platform for the study of elemental doping effects on magnetism and superconductivity (SC). In this study, a series of polycrystalline EuFe1-yCoyAs2 and Eu0.9Pr0.1Fe1-yCoyAs2 samples are synthesized through solid-state reaction, and the evolutions of SC and magnetism with Co doping in EuFeAs2 and Eu0.9Pr0.1FeAs2 are investigated by electrical transport and magnetic susceptibility measurements. For EuFe1-yCoyAs2, the Eu-related antiferromagnetic (AFM) transition around 4…
AFe2As2 (A = Ca, Sr, Ba, Eu) and SrFe_(2-x)TM_(x)As2 (TM = Mn, Co, Ni): crystal structure, charge doping, magnetism and superconductivity
磷属元素化合物族$RE$ OFeAs（$RE$ = La，Ce，Pr，Nd，Sm），$A$ Fe $_{2}$ As $_{2}$（$A$ = Ca，Sr，Ba，Eu），LiFeAs和FeSe的电子结构和物理性质十分相似。在这里，我们专注于$A$ Fe $_{2}$ As $_{2}$家族的成员，其样品组成，质量和单晶生长与其他系统相比更好地可控。利用第一性原理能带结构计算，我们着重研究了$A$ Fe $_{2}$ As $_{2}$体系的晶体结构、电荷掺杂和磁性之间的关系。我们将详细说明的四方晶系正交结构的扭曲，以及相关的磁序和各向异性，掺杂的影响，以及在$A$网站上的Fe网站，和电子结构的变化作为压力的函数。在实验上，我们研究了其它三种$d$过渡金属（$TM$ = Mn，Co，Ni）对SrFe $_{2-x}TM_{x}$ As $_{2}$中Fe的取代。与Co或Ni部分取代Fe（电子掺杂）相反，相应的Mn部分取代并不导致反铁磁序的抑制或超导电性的出现。大多数计算的性质与测量的性质吻合良好，但其中一些是敏感的作为$z$的位置。对于这个新的超导体家族的电子结构的微观理解，这种与Fe-As相互作用有关的结构特征是至关重要的，但其正确的从头计算处理仍然是一个悬而未决的问题。
The origin of magnetism and superconductivity in iron-based superconductors is still unclear. Here, by investigating the momentum-dependent particle-hole excitations which quantify the tendency of itinerant electrons towards various magnetic states or superconducting phases, we unravel a novel origin to account for the variety of physical properties of iron-based compounds. We show that condensation of particle-hole excitations away from the Fermi surface in momentum space is the underlying mechanism in deciding the magnetic and superconducting properties of iron-based materials. The applicabi…
Hybrid Ising superconductor-ferromagnetic insulator heterostructures provide a unique opportunity to explore the interplay between proximity-induced magnetism, spin-orbit coupling and superconductivity. Here we use a combination of first-principles calculations of NbSe$_{2}$/CrBr$_{3}$ heterostructures and an analytical theory of Ising superconductivity to analyze the existing experiments and provide a complete explanation of highly nontrivial and largely counterintuitive effects: an increase in the magnitude of the superconducting gap accompanied by the broadening of the tunneling peaks; hyst…
Pairing-induced Momentum-space Magnetism and Its Implication In Optical Anomalous Hall Effect In Chiral Superconductors
CAS Key Laboratory of Strongly-Coupled Quantum Matter Physics, and Department of Physics, University of Science and Technology of China（中国科学院强耦合量子物质物理重点实验室，中国科学技术大学物理学院）；ICQD, Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China（中国科学院微观量子器件研究所，中国科学技术大学合肥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）
We calculate the effect of local magnetic moments on the electron-phonon coupling in BaFe$_{2}$As$_{2}+δ$ using the density functional perturbation theory. We show that the magnetism enhances the total electron-phonon coupling by $\sim 50%$, up to $λ\lesssim 0.35$, still not enough to explain the high critical temperature, but strong enough to have a non-negligible effect on superconductivity, for instance, by frustrating the coupling with spin fluctuations and inducing order parameter nodes. The enhancement comes mostly from a renormalization of the electron-phonon matrix elements. We also in…
We predict that the recently discovered quasi-one dimensional superconductors, A$_2$Cr$_3$As$_3$(A=K,Rb), possess strong frustrated magnetic fluctuations and are nearby a novel in-out co-planar magnetic ground state. The frustrated magnetism is very sensitive to c-axis lattice constant and can thus be suppressed by increasing pressure. Our results qualitatively explain strong non-Fermi liquid behaviors observed in the normal state of the superconductors as the intertwining between the magnetism and superconductivity can create a large quantum critical region in quasi-one dimensional systems an…
Using a combination of neutron, muon and synchrotron techniques we show how the magnetic state in NaFeAs can be tuned into superconductivity by replacing Fe by either Co or Ni. Electron count is the dominant factor, since Ni-doping has double the effect of Co-doping for the same doping level. We follow the structural, magnetic and superconducting properties as a function of doping to show how the superconducting state evolves, concluding that the addition of 0.1 electrons per Fe atom is sufficient to traverse the superconducting domain, and that magnetic order coexists with superconductivity a…
A comprehensive study on the evolution of Stoner factor with doping concentration for various doped 122 systems (like BaFe$_2$As$_2$, SrFe$_2$As$_2$) of Fe-based superconductors is presented. Our first principles electronic structure calculations reveal that for Co/Ru (electron or iso-electronic) doping at Fe sites or P doping at As sites result in a reduction of Stoner factor with increasing doping concentration. On the contrary, in case of Na/K (hole) doping at the Ba sites, Stoner factor is enhanced for higher doping concentrations. This may be considered as an indicator of elevation of "ma…
We used the proximity effect as a tool to achieve an ideal (barrier - free) NS boundary for quantitative evaluation of transport phenomena that accompany converting dissipative current into supercurrent in NS systems with unconventional superconductors, single - crystal chalcogenide FeSe and granulated pnictide LaO(F)FeAs. Using features (limitations) of Andreev reflection in the NS systems with dispersion of the electron spin subbands, we revealed direct evidence for spin - polarized nature of transport and the absence of residual magnetization in iron - based superconductors in the normal st…
Motivated by the recent angle-resolved photoemission spectroscopy (ARPES) on FeSe and iron pnictide families of iron-based superconductors, we have studied the orbital nematic order and its interplay with antiferromagnetism within the two-orbital Hubbard model. We used random phase approximation (RPA) to calculate the dependence of the orbital and magnetic susceptibilities on the strength of interactions and electron density (doping). To account for strong electron correlations not captured by RPA, we further employed non-perturbative variational cluster approximation (VCA) capable of capturin…
We report the charge doping of KCr$_3$As$_3$ via H intercalation. We show that the previously reported ethanol bath deintercalation of K$_2$Cr$_3$As$_3$ to KCr$_3$As$_3$ has a secondary effect whereby H from the bath enters the quasi-one-dimensional Cr$_6$As$_6$ chains. Furthermore, we find that - contrary to previous interpretations - the difference between non-superconducting as-grown KCr$_3$As$_3$ samples and superconducting hydrothermally annealed samples is not a change in crystallinity but due to charge doping, with the latter treatment increasing the H concentration in the CrAs tubes ef…
Magnetism and nematic order are the two non-superconducting orders observed in iron-based superconductors. To elucidate the interplay between them and ultimately unveil the pairing mechanism, several models have been investigated. In models with quenched orbital degrees of freedom, magnetic fluctuations promote stripe magnetism which induces orbital order. In models with quenched spin degrees of freedom, charge fluctuations promote spontaneous orbital order which induces stripe magnetism. Here we develop an unbiased approach, in which we treat magnetic and orbital fluctuations on equal footing…
The electronic structure and magnetism of LiFeO$_{2}$Fe$_{2}$Se$_{2}$ are investigated using the first-principle calculations. The ground state is N$\acute{e}$el antiferromagnetic (AFM) Mott insulating state for Fe1 with localized magnetism in LiFeO$_{2}$ layer and striped AFM metallic state for Fe2 with itinerant magnetism in Fe$_{2}$Se$_{2}$ layer, accompanied with a weak interlayer AFM coupling between Fe1 and Fe2 ions, resulting in a coexistence of localized and itinerant magnetism. Moreover, the layered LiFeO$_{2}$ is found to be more than an insulating block layer but responsible for enh…
Within the framework of kinetic-energy-driven superconductivity, the asymmetric doping dependence of superconductivity between the hole- and electron-doped triangular-lattice superconductors has been studied. It is shown that although the superconducting transition temperature has a dome-shaped doping dependence for both the hole- and electron-doped triangular-lattice superconductors, superconductivity appears over a wide doping of range in the hole-doped case, while it only exists in a narrow range of the doping in the electron-doped side. Moreover, the maximum superconducting transition temp…
Within the framework of the kinetic energy driven superconducting mechanism, the doping dependence of the electromagnetic response in the electron-doped cuprate superconductors is studied. It is shown that although there is an electron-hole asymmetry in the phase diagram, the electromagnetic response in the electron-doped cuprate superconductors is similar to that observed in the hole-doped cuprate superconductors. The superfluid density depends linearly on temperature, except for the strong deviation from the linear characteristics at the extremely low temperatures.
We have explored a new mechanism for switching magnetism and superconductivity in a magnetically frustrated iron-based superconductor using spin-polarized scanning tunneling microscopy (SPSTM). Our SPSTM study on single crystal Sr$_2$VO$_3$FeAs shows that a spin-polarized tunneling current can switch the Fe-layer magnetism into a non-trivial $C_4$ (2$\times$2) order, not achievable by thermal excitation with unpolarized current. Our tunneling spectroscopy study shows that the induced $C_4$ (2$\times$2) order has characteristics of plaquette antiferromagnetic order in Fe layer and strongly supp…
We study hydrogen doping effects in an iron-based superconductor LaFeAsO_(1-y) by using the first-principles calculation and explore the reason why the superconducting transition temperature is remarkably enhanced by the hydrogen doping. The present calculations reveal that a hydrogen cation stably locating close to an iron atom attracts a negatively-charged FeAs layer and results in structural distortion favorable for further high temperature transition. In fact, the lattice constant a averaged over the employed supercell shrinks and then the averaged As-Fe-As angle approaches 109.74 degrees …
The highest temperature superconductors are electronically inhomogeneous at the nanoscale, suggesting the existence of a local variable which could be harnessed to enhance the superconducting pairing. Here we report the relationship between local doping and local strain in the cuprate superconductor Bi$_2$Sr$_2$CaCu$_2$O$_{8+x}$. We use scanning tunneling microscopy to discover that the crucial oxygen dopants are periodically distributed, in correlation with local strain. Our picoscale investigation of the intra-unit-cell positions of all oxygen dopants provides essential structural input for …
This survey provides a brief account for the start of organic superconductivity motivated by the quest for high Tc superconductors and its development since the eighties'. Besides superconductivity found in 1D organics in 1980, progresses in this field of research have contributed to better understand the physics of low dimensional conductors highlighted by the wealth of new remarkable properties. Correlations conspire to govern the low temperature properties of the metallic phase. The contribution of antiferromagnetic fluctuations to the interchain Cooper pairing proposed by the theory is bor…
The Cu substitution effect on the superconductivity of LiFeAs has been studied in comparison with Co/Ni substitution. It is found that the shrinking rate of the lattice parameter c for Cu substitution is much smaller than that of Co/Ni substitution. This is in conjugation with the observation of ARPES that shows almost the same electron and hole Fermi surfaces (FSs) size for undoped and Cu substituted LiFeAs sample except for a very small hole band sinking below Fermi level with doping, indicating little doping effect at Fermi surface by Cu substitution, in sharp contrast to the much effective…
A long-standing puzzle is why there is a difference between the optimal doping δ_{optimal}=0.15 for the maximal superconducting (SC) transition temperature Tc and the critical doping δ_{critical}=0.19 for the highest superfluid density ρ_s in cuprate superconductors? This puzzle is calling for an explanation. Within the kinetic energy driven SC mechanism, it is shown that except the quasiparticle coherence, ρ_s is dominated by the bare pair gap, while Tc is set by the effective pair gap. By calculation of the ratio of the effective and the bare pair gaps, it is shown that the coupling strength…
Angle resolved photoemission spectroscopy (ARPES) reveals the features of the electronic structure of quasi-two-dimensional crystals, which are crucial for the formation of spin and charge ordering and determine the mechanisms of electron-electron interaction, including the superconducting pairing. The newly discovered iron based superconductors (FeSC) promise interesting physics that stems, on one hand, from a coexistence of superconductivity and magnetism and, on the other hand, from complex multi-band electronic structure. In this review I want to give a simple introduction to the FeSC phys…
The effect of Ni-doping on the magnetism and superconductivity in Eu0.5K0.5Fe2As2 has been studied through a systematic investigation of magnetic and superconducting properties of Eu0.5K0.5(Fe1-xNix)2As2 (x = 0, 0.03, 0.05, 0.08 and 0.12) compounds by means of dc and ac magnetic susceptibilities, electrical resistivity and specific heat measurements. Eu0.5K0.5Fe2As2 is known to exhibit superconductivity with superconducting transition temperature Tc as high as 33 K. The Ni-doping leads to a rapid decrease in Tc; Tc is reduced to 23 K with 3% Ni-doping, and 8% Ni-doping suppresses the supercond…
The doping and temperature dependence of the thermodynamic properties in cuprate superconductors is studied based on the kinetic energy driven superconducting mechanism. By considering the interplay between the superconducting gap and normal-state pseudogap, the some main features of the doping and temperature dependence of the specific-heat, the condensation energy, and the upper critical field are well reproduced. In particular, it is shown that in analogy to the domelike shape of the doping dependence of the superconducting transition temperature, the maximal upper critical field occurs aro…
We report anistropy in superconducting and normal state of NiBi3 single crystals with Tc = 4.06 K. The magnetoresistance results indicate the absence of scattering usually associated with ferromagnetic metals, suggesting the absence of bulk long range magnetic order below 300 K. However, the electron spin resonance results demonstrate that ferromagnetism fluctuations exist on the surface of the crystal below 150K.
We present a comparative theoretical study of the effects of standard Anderson and magnetic disorders on the topological phases of two-dimensional Rashba spin-orbit coupled superconductors, with the initial state to be either topologically trivial or nontrivial. Using the self-consistent Born approximation approach, we show that the presence of Anderson disorders will drive a topological superconductor into a topologically trivial superconductor in the weak coupling limit. Even more strikingly, a topologically trivial superconductor can be driven into a topological superconductor upon diluted …
The appearance of static magnetism, nanoscopically coexisting with superconductivity, is shown to be a general feature of optimally electron-doped LnFe(1-x)Ru(x)AsO(1-y)F(y) superconductor (Ln - lanthanide ion) upon isovalent substitution of Fe by Ru. The magnetic ordering temperature T_N and the magnitude of the internal field display a dome-like dependence on x, peaked around x=1/4, with higher T_N values for those materials characterized by a larger z cell coordinate of As. Remarkably, the latter are also those with the highest superconducting transition temperature (T_c) for x=0. The reduc…
Topological Chiral Superconductivity from Doping Correlated Charge Transfer Insulator with Orbital Magnetism
Great Bay Institute for Advanced Study, Great Bay University（大湾区先进科技学院）；Great Bay University（大湾区大学）；Hefei National Research Center for Physical Sciences at the Microscale and School of Physical Sciences, University of Science and Technology of China（中国科学院微观尺度物理科学国家研究中心及中国科学技术大学物理科学学院）
We consider superconductivity in the presence of impurities in a two-band model suited for the description of iron-based superconductors. We analyze the effect of interband scattering processes on superconductivity, allowing for orbital, i.e., nonspin-magnetic but time-reversal symmetry-breaking impurities. Pair breaking in such systems is described by a nontrivial phase in an interband-scattering matrix element. We find that the transition temperature of conventional superconductors can be suppressed due to interband scattering, whereas unconventional superconductors may be unaffected. We als…
We study antimony doping effects in the iron-based superconductor CaFe(Sb$_{x}$As$_{1-x}$)$_{2}$ by using the first-principle calculation. The calculations reveal that the substitution of the doped antimony atom into As of the chainlike As layers is more stable than that in FeAs layers. This prediction can be checked by experiments. Our results suggest that doping homologous elements into the chainlike As layers existing only in novel 112 system is responsible for rising up the critical temperature. We discuss antimony doping effects on the electronic structure. It is found that the calculated…
Charge doping of iron-pnictide superconductors leads to collective pinning of flux vortices, whereas isovalent doping does not. Moreover, flux pinning in the charge-doped compounds is consistently described by the mean-free path fluctuations introduced by the dopant atoms, allowing for the extraction of the elastic quasiparticle scattering rate. The absence of scattering by dopant atoms in isovalently doped BaFe$_{2}$(As$_{1-x}$P$_{x}$)$_{2}$ is consistent with the observation of a linear temperature dependence of the low-temperature penetration depth in this material.
We report the first-principles study on the H-intercalated Cr-based superconductor KCr$_3$As$_3$H$_x$. Our results show a paramagnetic ground state for KCr$_3$As$_3$H. The electronic structure consists of two quasi-one-dimensional (Q1D) Fermi-surfaces and one 3D Fermi-surface which are mainly contributed by Cr-d$_{z^2}$, d$_{x^2-y^2}$ and d$_{xy}$ orbitals. The bare electron susceptibility shows a $Γ$-centered imaginary peak, indicating possible ferromagnetic spin fluctuations. Upon moderate hole doping, the system undergoes a Lifshitz transition, which may enhance the Q1D feature of the syste…
It is shown that attempts to accurately deduce the magnetic penetration depth of overdoped BaFe_{1.82}Co_{0.18}As2 single crystals by transverse-field muon spin rotation (TF-muSR) are thwarted by field-induced magnetic order and strong vortex-lattice disorder. We explain how substantial deviations from the magnetic field distribution of a nearly perfect vortex lattice by one or both of these factors is also significant for other iron-based superconductors, and this introduces considerable uncertainty in the values of the magnetic penetration depth obtained by TF-muSR.
Since 2008, many new families of iron-based high temperature (high-$T_c$) superconductors have been discovered \cite{Hosono,ChenXH,FeTe,ChenXL}. Unlike all parent compounds of cuprates that share a common antiferromagnetically (AF) ordered ground state, those of iron-based superconductors exhibit many different AF ordered ground states, including collinear-AF (CAF) state in ferropnictides \cite{caf}, bicollinear-AF (BCAF) state in 11-ferrochalcogenide $FeTe$ \cite{bcaf,bcaf2}, and block-AF (BAF) state in 122-ferrochalcogenide $K_{0.8}Fe_{1.6}Se_2$ \cite{baf}. While the universal presence of an…
Unique to certain unconventional superconductors is the coexistence of magnetism and superconductivity. We have previously found ferromagnetism and superconductivity in hydrogenated graphitic materials. Herein we present similar as well as completely new findings this time applicable to hydrogenated graphite foils. As the strength of the magnetic field is increased, the temperature-dependent magnetization shows several important transitions. From a Neel paramagnetic-antiferromagnetic transition, to a ferromagnetic superconductor state, to an orbital paramagnetic glass high-temperature supercon…
The magnetic properties of iron-based superconductors $A$Fe$_2$As$_2$ ($A=$K, Cs, and Rb), which are characterized by the V-shaped dependence of the critical temperature ($T_{\rm c}$) on pressure ($P$) were studied by means of the muon spin rotation/relaxation technique. In all three systems studied the magnetism was found to appear for pressures slightly below the critical one ($P_{\rm c}$), i.e. at pressure where $T_{\rm c}(P)$ changes the slope. Rather than competing, magnetism and superconductivity in $A$Fe$_2$As$_2$ are coexisting at $P\gtrsim P_{\rm c}$ pressure region. Our results suppo…
Understanding the normal state transport properties in hole-doped high-temperature cuprate superconductors (HTCSs) is a challenging task which has been widely believed to be one of the key steps toward revealing the pairing mechanism of high-temperature superconductivity. Here, we present a true intrinsic and universal doping dependence of in-plane dc conductivity for all underdoped HTCSs. The doping dependence of in-plane dc conductivity normalized to that at optimal doping can be represented by a simple exponential formula. The doping behavior of the square of the nodal Fermi velocity derive…
Nematicity and magnetism are two key features in Fe-based superconductors, and their interplay is one of the most important unsolved problems. In FeSe, the magnetic order is absent below the structural transition temperature $T_{str}=90$K, in stark contrast that the magnetism emerges slightly below $T_{str}$ in other families. To understand such amazing material dependence, we investigate the spin-fluctuation-mediated orbital order ($n_{xz}\neq n_{yz}$) by focusing on the orbital-spin interplay driven by the strong-coupling effect, called the vertex correction. This orbital-spin interplay is v…
