ARPES observation of Mn-pnictide hybridization and negligible band structure renormalization in BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$
W. -L. Zhang, P. Richard, A. van Roekeghem, S. -M. Nie, N. Xu, P. Zhang, H. Miao, S. -F. Wu, J. -X. Yin, B. B. Fu, L. -Y. Kong, T. Qian, Z. -J. Wang, Z. Fang, A… 展开作者
W. -L. Zhang, P. Richard, A. van Roekeghem, S. -M. Nie, N. Xu, P. Zhang, H. Miao, S. -F. Wu, J. -X. Yin, B. B. Fu, L. -Y. Kong, T. Qian, Z. -J. Wang, Z. Fang, A. S. Sefat, S. Biermann, H. Ding
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7 pages, 4 figures. See published version for the latest update
We performed an angle-resolved photoemission spectroscopy study of BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$, which are isostructural to the parent compound BaFe$_2$As$_2$ of the 122 family of ferropnictide superconductors. We show the existence of a strongly $k_z$-dependent band gap with a minimum at the Brillouin zone center, in agreement with their semiconducting properties. Despite the half-filling of the electronic 3$d$ shell, we show that the band structure in these materials is almost not renormalized from the Kohn-Sham bands of density functional theory. Our photon energy dependent study provides evidence for Mn-pnictide hybridization, which may play a role in tuning the electronic correlations in these compounds.
ARPES experiments on iron based superconductors show that the differences between the measured and calculated electronic band structures look insignificant but can be crucial for understanding of the mechanism of high temperature superconductivity. Here we focus on those differences for 111 and 122 compounds and discuss the observed correlation of the experimental band structure with the superconductivity.
The results of neutron scattering and angle-resolved photoemission experiments for the Fe-pnictide parent compounds, and their metallic nature, are shown to impose severe constraints on the range of values that can be considered "realistic" for the intraorbital Hubbard repulsion U and Hund coupling J in multiorbital Hubbard models treated in the mean-field approximation. Phase diagrams for three- and five-orbital models are here provided, and the physically realistic regime of couplings is highlighted, to guide future theoretical work into the proper region of parameters of Hubbard models. In …
Angle-resolved photoelectron spectroscopy, supplemented by theoretical calculations has been applied to study the electronic structure of heavy-fermion material CeFePO, a homologue to the Fe-based high-temperature superconductors, and CeFeAs_0.7P_0.3O, where the applied chemical pressure results in a ferromagnetic order of the 4f moments. A comparative analysis reveals characteristic differences in the Fe-derived band structure for these materials, implying a rather different hybridization of valence electrons to the localized 4f orbitals. In particular, our results suggest that the ferromagne…
We present a soft X-ray angle-resolved photoemission spectroscopy (SX-ARPES) study of the stoichiometric pnictide superconductor LaRu2P2. The observed electronic structure is in good agreement with density functional theory (DFT) calculations. However, it is significantly different from its counterpart in high-temperature superconducting Fe-pnictides. In particular the bandwidth renormalization present in the Fe-pnictides (~2 - 3) is negligible in LaRu2P2 even though the mass enhancement is similar in both systems. Our results suggest that the superconductivity in LaRu2P2 has a different origi…
We present the results of extended theoretical LDA+DMFT calculations for a new iron-pnictide high temperature superconductor NaFeAs compared with the recent high quality angle-resolved photoemission (ARPES) experiments on this system [1]. The universal manifestation of correlation effects in iron-pnictides is narrowing of conducting bands near the Fermi level. Our calculations demonstrate that for NaFeAs the effective mass is renormalized on average by a factor of the order of 3, in good agreement with ARPES data. This is essentially due to correlation effects on Fe-3d orbitals only and no add…
We review the search for a mediator of high-Tc superconductivity focusing on ARPES experiment. In case of HTSC cuprates, we summarize and discuss a consistent view of electronic interactions that provides natural explanation of both the origin of the pseudogap state and the mechanism for high temperature superconductivity. Within this scenario, the spin-fluctuations play a decisive role in formation of the fermionic excitation spectrum in the normal state and are sufficient to explain the high transition temperatures to the superconducting state while the pseudogap phenomenon is a consequence …
Low energy electron diffraction (LEED) experiments, LEED simulations and finite slab density functional calculations are combined to study the cleavage surface of Co doped BaFe_{2-x}Co_{x}As_{2} (x = 0.1, 0.17). We demonstrate that the energy dependence of the LEED data can only be understood from a terminating 1/2 Ba layer accompanied by distortions of the underlying As-Fe_2-As block. As a result, surface related Fe 3d states are present in the electronic structure, which we identify in angle resolved photoemission experiments. The close proximity of the surface-related states to the bulk ban…
The nature of the normal state and the mechanism of superconductivity in two families of high-temperature superconductors, cuprates and pnictides, remain a matter of intense discussions. According to band-structure calculations, confirmed by ARPES data, the electronic structure of pnictides differs considerably from that of cuprates. However, in spite of these differences, it looks like in both cases there exists some general and fairly "coarse" mechanism independent of fine details of the band structure and responsible for superconductive pairing in these materials. Here, we suggest a qualita…
We analyze the interplay between the absence or presence of the nodes in the superconducting gap along electron Fermi surfaces (FSs) in Fe-pnictides, and 2Delta/T_c along hole FSs, measured by ARPES. We solve the set of coupled gap equations for 4-band and 5-band models of Fe-pnictides and relate the presence of the nodes to 2Δ/T_c being below a certain threshold. Using ARPES data for 2Δ/T_c, we find that optimally doped (BaK)Fe_2As_2 and Ba(FeCo)_2As_2 and likely nodeless, but iso-valent BaFe_2(AsP)_2 likely has nodes.
Using cluster-perturbation theory, we calculate the spectral density A(k,w) for a nematic phase of models describing pnictide superconductors, where very short-range magnetic correlations choose the ordering vector (pi,0) over the equivalent (0,pi) and thus break the fourfold rotation symmetry of the underlying lattice without inducing long-range magnetic order. In excellent agreement with angle resolved photo-emission spectroscopy (ARPES), we find that the yz bands at X move to higher energies. When onsite Coulomb repulsion brings the system close to a spin--density-wave (SDW) and renormalize…
Despite many ARPES investigations of iron pnictides, the structure of the electron pockets is still poorly understood. By combining ARPES measurements in different experimental configurations, we clearly resolve their elliptic shape. Comparison with band calculation identify a deep electron band with the dxy orbital and a shallow electron band along the perpendicular ellipse axis with the dxz/dyz orbitals. We find that, for both electron and hole bands, the lifetimes associated with dxy are longer than for dxz/dyz. This suggests that the two types of orbitals play different roles in the electr…
Electronic structure of optimally doped pnictide Ba$_{0.6}$K$_{0.4}$Fe$_2$As$_2$: a comprehensive ARPES investigation
我们对铁基超导体Ba $_{0.6}$ K $_{0.4}$ Fe $_2$ As $_2$的正常态电子结构进行了全面的角分辨光电子能谱研究。我们确定了四个穿过费米能级的色散带，它们在$Γ$周围形成两个类空穴费米面，在M周围形成两个类电子费米面。有两个几乎嵌套的费米表面袋连接的反铁磁（$π$，$π$）波矢量。观察到的费米面显示出小的$k_z$色散和符合Luttinger定理的总体积。与带结构计算相比，总带宽减少了2倍。然而，许多低能量色散显示更强的质量重整化的一个因素的$\sim$ 4，表明可能的轨道（能量）相关的影响。使用有效的紧带模型，我们拟合的能带结构和费米面，以获得可靠的理论建模和计算的重要物理量，如比热系数的能带参数。
We performed model calculations of Raman responses for multiband 2D superconductors. The multiband effects of screening in the A_{1g} symmetry channel were investigated analytically and numerically for a band structure model mimicing ARPES data on iron-pnictide materials. An acceptable agreement between our model calculations and recent experimental data is demonstrated by modification of the band structure parameters.
The interplay of high and low-energy mass renormalizations with band-shifts reflected by the positions of van Hove singularities (VHS) in the normal state spectra of the highest hole-overdoped and strongly correlated AFe$_2$As$_2$ (A122) with A = K, Cs is discussed phenomenologically based on ARPES data and GGA band-structure calculations with full spin-orbit coupling. The big increase of the Sommerfeld coefficient $γ$ from K122 to Cs122 is ascribed to an enhanced coupling to low-energy bosons in the vicinity of a quantum critical point to an unknown, yet incommensurate phase different from th…
We have performed an angle-resolved photoemission spectroscopy (ARPES) study of the undoped and electron-doped iron pnictides BaFe2\_{-x}CoxAs2 (Ba122) (x=0, 0.14) and studied the Fermi surfaces (FSs) and band dispersions near the Fermi level. The FS sheets we observed are consistent with the shrinkage of the hole-like pockets around the Brillouin Zone (BZ) center and the expansion of the electron pockets around the BZ corner in the electron-doped compound as compared to the undoped parent compound. Band dispersions and FSs around the BZ center strongly depend on the photon energy, indicating …
The interplay of structural and electronic phases in iron-based superconductors is a central theme in the search for the superconducting pairing mechanism. While electronic nematicity, defined as the breaking of four-fold symmetry triggered by electronic degrees of freedom, is competing with superconductivity, the effect of purely structural orthorhombic order is unexplored. Here, using x-ray diffraction (XRD), we reveal a new structural orthorhombic phase with an exceptionally high onset temperature ($T_\mathrm{ort} \sim 250$ K), which coexists with superconductivity ($T_\mathrm{c} = 25$ K), …
In this paper we provide a comprehesive analysis of different properties of pnictides both in the normal and superconducting state, with a particular focus on the optimally-doped Ba$_{1-x}$K$_{x}$Fe$_2$As$_2$ system. We show that, by using the band dispersions experimentally measured by ARPES, a four-band Eliashberg model in the intermediate-coupling regime can account for both the measured hierarchy of the gaps and for several spectroscopic and thermodynamic signatures of low-energy renormalization. These include the kinks in the band dispersion and the effective masses determined via specifi…
We study the pairing mechanism in iron pnictide superconductors based on the five-orbital Hubbard-Holstein model. Due to Fe-ion oscillations, the s-wave superconducting (SC) state without sign reversal (s_{++}-wave state) is induced by orbital fluctuations by using realistic model parameters. The virtue of the present theory is that the famous empirical relation between Tc and the As-Fe-As bond angle is automatically explained, since the electron-phonon (e-ph) coupling that creates the orbital fluctuations is the strongest when the As$_4$-tetrahedron is regular. The negative iron isotope effec…
In a wide variety of materials, such as copper oxides, heavy fermions, organic salts, and the recently discovered iron pnictides, superconductivity is found in close proximity to a magnetically ordered state. The character of the proximate magnetic phase is thus believed to be crucial for understanding the differences between the various families of unconventional superconductors and the mechanism of superconductivity. Unlike the AFM order in cuprates, the nature of the magnetism and of the underlying electronic state in the iron pnictide superconductors is not well understood. Neither density…
We report systematic Angle Resolved Photoemission (ARPES) experiments using different photon polarizations and experimental geometries and find that the doping evolution of the normal state of Ba(Fe1-xCox)2As2 deviates significantly from the predictions of a rigid band model. The data reveal a non-monotonic dependence upon doping of key quantities such as band filling, bandwidth of the electron pocket, and quasiparticle coherence. Our analysis suggests that the observed phenomenology and the inapplicability of the rigid band model in Co-doped Ba122 are due to electronic correlations, and not t…
The effects of electron-electron correlations on the low-energy electronic structure and their relationship with unconventional superconductivity are central aspects in the research on the iron-based pnictide superconductors. Here we use soft X-ray angle-resolved photoemission spectroscopy (SX-ARPES) to study how electronic correlations evolve in different chemically substituted iron pnictides. We find that correlations are intrinsically related to the effective filling of the correlated orbitals, rather than to the filling obtained by valence counting. Combined density functional theory (DFT)…
Iron-based superconductors have been found to exhibit an intimate interplay of orbital, spin, and lattice degrees of freedom, dramatically affecting their low-energy electronic properties, including superconductivity. Albeit the precise pairing mechanism remains unidentified, several candidate interactions have been suggested to mediate the superconducting pairing, both in the orbital and in the spin channel. Here, we employ optical spectroscopy (OS), angle-resolved photoemission spectroscopy (ARPES), ab initio band-structure, and Eliashberg calculations to show that nearly optimally doped NaF…
Amongst the iron-based superconductors, LiFeAs is unrivalled in the simplicity of its crystal structure and phase diagram. However, our understanding of this canonical compound suffers from conflict between mutually incompatible descriptions of the material's electronic structure, as derived from contradictory interpretations of the photoemission record. Here, we explore the challenge of interpretation in such experiments. By combining comprehensive photon energy- and polarization- dependent angle-resolved photoemission spectroscopy (ARPES) measurements with numerical simulations, we establish…
We systematically investigate temperature- and spectrally-dependent optical reflectivity dynamics in AAs$_{2}$Fe$_{2}$, (A=Ba, Sr and Eu), iron-based superconductors parent spin-density-wave (SDW) compounds. Two different relaxation processes are identified. The behavior of the slower process, which is strongly sensitive to the magneto-structural transition, is analyzed in the framework of the relaxation-bottleneck model involving magnons. The results are compared to recent time resolved angular photoemission results (TR-ARPES) and possible alternative assignment of the slower relaxation to th…
Using resistivity, heat-capacity, thermal-expansion, and susceptibility measurements we study the normal-state behavior of KFe2As2. We find that both the Sommerfeld coefficient gamma = 103 mJ mol-1 K-2 and the Pauli susceptibility chi = 4x10-4 are strongly enhanced, which confirm the existence of heavy quasiparticles inferred from previous de Haas-van Alphen and ARPES experiments. We discuss this large enhancement using a Gutzwiller slave-boson mean-field calculation, which reveals the proximity of KFe2As2 to an orbital-selective Mott transition. The temperature dependence of the magnetic susc…
The multiband nature of iron-pnictide superconductors is one of the keys to the understanding of their intriguing behavior. The electronic and magnetic properties heavily rely on the multiband interactions between different electron and hole pockets near the Fermi level. At the fundamental level, though many theoretical models were constructed on the basis of the so-called 1-Fe Brillouin zone (BZ) with an emphasis of the basic square lattice of iron atoms, most electronic structure measurements were interpreted in the 2-Fe BZ. Whether the 1-Fe BZ is valid in a real system is still an open ques…
Using angle resolved photoemission it is shown that the low lying electronic states of the iron pnictide parent compound EuFe$_2$As$_2$ are strongly modified in the magnetically ordered, low temperature, orthorhombic state compared to the tetragonal, paramagnetic case above the spin density wave transition temperature. Back-folded bands, reflected in the orthorhombic/ anti-ferromagnetic Brillouin zone boundary hybridize strongly with the non-folded states, leading to the opening of energy gaps. As a direct consequence, the large Fermi surfaces of the tetragonal phase fragment, the low temperat…
We have studied the electronic structure of EuFe2As2-xPx using high resolution angle-resolved photoemission spectroscopy. Upon substituting As with the isovalent P, which leads to a chemical pressure and to superconductivity, we observe a non-rigid-band like change of the electronic structure along the center of the Brillouin zone (BZ): an orbital and kz dependent increase or decrease in the size of the hole pockets near the Gamma - Z line. On the other hand, the diameter of the Fermi surface cylinders at the BZ corner forming electron pockets, hardly changes. This is in stark contrast to p an…
The angle-resolved photoemission spectra of the superconductor (Ba$_{1-x}$K$_x$)Fe$_2$As$_2$ have been investigated both experimentally and theoretically. Our results explain the previously obscured origins of all salient features of the ARPES response of this paradigm pnictide compound and reveal the origin of the Lifshitz transition. Comparison of calculated ARPES spectra with the underlying DMFT band structure shows an important impact of final state effects, which results for three-dimensional states in a deviation of the ARPES spectra from the true spectral function. In particular, the ap…
The compound BaMn2As2 with the tetragonal ThCr2Si2 structure is a local-moment antiferromagnetic insulator with a Neel temperature TN = 625 K and a large ordered moment mu = 3.9 mu_B/Mn. We demonstrate that this compound can be driven metallic by partial substitution of Ba by K, while retaining the same crystal and antiferromagnetic structures together with nearly the same high TN and large mu. Ba_{1-x}K_xMn2As2 is thus the first metallic ThCr2Si2-type MAs-based system containing local 3d transition metal M magnetic moments, with consequences for the ongoing debate about the local moment versu…
We analyze spin density wave (SDW) order in iron-based superconductors and electronic structure in the SDW phase. We consider an itinerant model for Fe-pnictides with two hole bands centered at $(0,0)$ and two electron bands centered at $(0,π)$ and $(π,0)$ in the unfolded BZ. A SDW order in such a model is generally a combination of two components with momenta $(0,π)$ and $(π,0)$, both yield $(π,π)$ order in the folded zone. Neutron experiments, however, indicate that only one component is present. We show that $(0,π)$ or $(π,0)$ order is selected if we assume that only one hole band is involv…
Magnetic inelastic neutron scattering (INS) studies of iron-based superconductors reveal a strongly temperature-dependent spin-fluctuation spectrum in the normal conducting state, which develops a prominent low-energy resonance feature when entering the superconducting state. Angle-resolved photoemission spectroscopy (ARPES) and scanning tunneling spectroscopy (STS) allow to study the fingerprints of fluctuation modes via their interactions with electronic quasiparticles. We calculate such fingerprints in 122 iron pnictides using an experimentally motivated spin-fluctuation spectrum and make a…
We present a brief review of the present day situation with studies of high-temperature superconductivity in iron pnictides and chalcogenides. Recent discovery of superconductivity with T_c > 30 K in A_xFe_{2-x/2}Se_2 (A=K,Cs,Tl,...) represents the major new step in the development of new concepts in the physics of Fe - based high-temperature superconductors. We compare LDA and ARPES data on the band structure and Fermi surfaces of novel superconductors and those of the previously studied FeAs superconductors, especially isostructural 122 - superconductors like BaFe_2As_2. It appears that elec…
Electronic structure of SrPd2Ge2 single crystals is studied by angle-resolved photoemission spectroscopy (ARPES), scanning tunneling spectroscopy (STS) and band-structure calculations within the local-density approximation (LDA). The STS measurements show single s-wave superconducting energy gap Δ(0) = 0.5 meV. Photon-energy dependence of the observed Fermi surface reveals a strongly three-dimensional character of the corresponding electronic bands. By comparing the experimentally measured and calculated Fermi velocities a renormalization factor of 0.95 is obtained, which is much smaller than …
The electronic structure of the iron chalcogenide superconductor FeSe_{1-x} was investigated by high- resolution angle-resolved photoemission spectroscopy (ARPES). The results were compared to DFT calculations showing some significant differences between the experimental electronic structure of FeSe_{1-x}, DFT calculations and existing data on FeSe_{x}Te_{1-x}. The bands undergo a pronounced orbital dependent renormalization, different from what was observed for FeSe_{x}Te_{1-x} and any other pnictides.
The time of life of fermionic quasiparticles, the distribution of which in the momentum-energy space can be measured by angle resolved photoemission (ARPES), is the first quantity to look for fingerprints of interaction responsible for the superconducting pairing. Such an approach has been recently used for superconducting cuprates, but its direct application to pnictides was not possible due to essential three-dimensionality of the electronic band structure and magnetic ordering. Here, we report the investigation of the quasiparticle lifetime in LiFeAs, a non-magnetic stoichiometric supercond…
Chemical substitution is commonly used to explore new ground states in materials, yet the role of disorder is often overlooked. In Mn-substituted BaFe$_{2}$As$_{2}$ (MnBFA), superconductivity (SC) is absent, despite being observed for nominal hole-doped phases. Instead, a glassy magnetic phase emerges, associated with the $S=5/2$ Mn local spins. In this work, we present a comprehensive investigation of the electronic structure of MnBFA using angle-resolved photoemission spectroscopy (ARPES). We find that Mn causes a small and orbital-specific reduction of the electron pockets, only partially d…
We perform an in-plane optical spectroscopy measurement on high quality FeSe single crystals grown by a vapor transport technique. Below the structural transition at $T_{\rm s}\sim$90 K, the reflectivity spectrum clearly shows a gradual suppression around 400 cm$^{-1}$ and the conductivity spectrum shows a peak at higher frequency. The energy scale of this gap-like feature is comparable to the width of the band splitting observed by ARPES. The low-frequency conductivity consists of two Drude components and the overall plasma frequency is smaller than that of the FeAs based compounds, suggestin…
We have performed an angle-resolved photoemission spectroscopy (ARPES) study of BaNi$_2$P$_2$ which shows a superconducting transition at $T_c$ $\sim$ 2.5 K. We observed hole and electron Fermi surfaces (FSs) around the Brillouin zone center and corner, respectively, and the shapes of the hole FSs dramatically changed with photon energy, indicating strong three-dimensionality. The observed FSs are consistent with band-structure calculation and de Haas-van Alphen measurements. The mass enhancement factors estimated in the normal state were $m^*$/$m_b$ $\leq$ 2, indicating weak electron correlat…
The isovalent-substituted iron-pnictide superconductor SrFe$_{2}$(As$_{1-x}$P$_{x}$)$_{2}$ ($x$=0.35) has a slightly higher optimum critical temperature than the similar system BaFe$_{2}$(As$_{1-x}$P$_{x}$)$_{2}$, and its parent compound SrFe$_{2}$As$_{2}$ has a much higher Néel temperature than BaFe$_{2}$As$_{2}$. We have studied the band structure and the Fermi surfaces of optimally-doped SrFe$_{2}$(As$_{1-x}$P$_{x}$)$_{2}$ by angle-resolved photoemission spectroscopy (ARPES). Three holelike Fermi surfaces (FSs) around (0,0) and two electronlike FSs around ($π$,$π$) have been observed as in …
While the parent compounds of the cuprate high temperature superconductors (high-Tc's) are Mott insulators, the iron-pnictide high-Tc's are in the vicinity of a metallic spin density wave (SDW) state, which highlights the difference between these two families. However, insulating parent compounds were identified for the newly discovered KxFe2-ySe2. This raises an intriguing question as to whether the iron-based high-Tc's could be viewed as doped Mott insulators like the cuprates. Here we report angle-resolved photoemission spectroscopy (ARPES) evidence of two insulating and one semiconducting …
