By means of first-principles FLAPW-GGA calculations, we have investigated the electronic properties of the newly synthesized layered phase - (Sr3Sc2O5)Fe2As2. The electronic bands, density of states and Fermi surface have been evaluated. The resembling of our data for (Sr3Sc2O5)Fe2As2 with band structure pictures of known FeAs superconducting materials may be considered as the theoretical background specifying the possibility for (Sr3Sc2O5)Fe2As2 to become a parent phase for new FeAs superconductors.
By means of first-principle FLAPW-GGA calculations, we have investigated the electronic properties of the newly discovered layered quaternary systems SrFeAsF and CaFeAsF as parent phases for a new group of oxygen-free FeAs superconductors. The electronic bands, density of states, Fermi surfaces, atomic charges, together with Sommerfeld coefficients and molar Pauli paramagnetic susceptibility have been evaluated and discussed in comparison with oxyarsenide LaFeAsO - a parent phase for a new class of high-temperature (Tc about 26-56K) oxygen-containing FeAs superconductors. Similarity of our dat…
The recent discovery of iron ferropnictide superconductors has received intensive concerns on magnetic involved superconductors. Prominent features of ferropnictide superconductors are becoming apparent: the parent compounds exhibit antiferromagnetic (AFM) ordered spin density wave (SDW) state; the magnetic phase transition is always accompanied to a crystal structural transition; superconductivity can be induced by suppressing the SDW phase via either chemical doping or applied external pressure to the parent state. These features generated considerable interests on the interplay between magn…
Qian et al [1] recently reported angular-resolved photoemission spectroscopy (ARPES) measurements for Na0.8CoO2 that show two concentric Fermi surfaces (FS) split by a delta k_F that varies by a factor of three around the Brillouin zone (BZ). The surfaces occupy 70+/-5% of the full 2D BZ and were interpreted as the bonding and antibonding splitting (BAS) of the a1g bands, with an unspecified effect of magnetic ordering. Below we show that this interpretation is not possible, and, in fact, no valid intepretation of the observed spectra in terms of the bulk electronic structure of Na0.8CoO2 can …
Recent experiments have reported that inserting metal atoms or small molecules in between the FeSe layers of $β$-FeSe can significantly enhance the superconducting transition temperature. Here, based on first-principles electronic structure calculations, we propose a stable compound SnOFeSe by alternatively stacking the SnO and $β$-FeSe layers. The predicted SnOFeSe has the same tetragonal structure as the well-known FeAs-based compound LaOFeAs, meanwhile their electronic structures in the nonmagnetic state are quite similar. The magnetic ground state of SnOFeSe is predicted to be the dimer an…
The full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange and correlation potential (LAPW-GGA) is used to understand the electronic band structure of fluorine-arsenide SrFeAsF as a possible parent material for a new group of oxygen-free FeAs superconductors. The electronic bands, density of states, Fermi surface and atomic charges have been evaluated and discussed for high-temperature tetragonal and low-temperature orthorhombic SrFeAsF phases.
The ThCr2Si2-type arsenide-selenide phase KFe2AsSe is proposed as a parent system for a new "intermediate" group of Fe-based superconducting materials bridging the known families of Fe-pnictides (such as BaFe2As2) and Fe-chalcogenides (such as KxFe2-ySe2) superconductors. The characterization of the proposed charge-balanced phase by means of FLAPW-GGA approach covers the crystal structure, As/Se atomic ordering, stability, electronic bands, Fermi surface, and density of electronic states.
By means of first-principles calculations? we have probed the peculiarities of the elecrtonic band structure and Fermi surface for the recently discovered layered superconductor LaO0.5F0.5BiSi2 in comparison with the parent phase LaOBiO2. The electronic factors prpmoting the transition of LaOBiS2 upon fluorine doping to superconducting state: inter-layer charge transfer, the evolution of the Fermi surface, and the dependence of the near-Fermi densities of states on x for LaO1-xFxBiS2 are evaluated and discussed in comparison with the available experiments.
Very recently, the tetragonal BiOCuS was synthesized and declared as a new superconducting system with Fe-oxypnictide - related structure. Here, based on first-principle FLAPW-GGA calculations, the structural parameters, electronic bands picture, density of states and electron density distribution for BiOCuS are investigated for the first time. Our results show that, as distinct from related metallic-like FeAs systems, BiOCuS phase behaves as an ionic semiconductor with the calculated indirect band gap at about 0.48 eV. The superconductivity for BiOCuS may be achieved exclusively by doping of …
The degree of electron correlations remains a central issue in the iron-based superconductors. The parent iron pnictides are antiferromagnetic, and their bad-metal behavior has been interpreted in terms of proximity to a Mott transition. We study such a transition in multi-orbital models on modulated lattices containing an ordered pattern of iron vacancies, using a slave-rotor method. We show that the ordered vacancies lead to a band-narrowing, which pushes the system to the Mott insulator side. This effect is proposed to underlie the insulating behavior observed in the parent compounds of the…
We report quantum oscillation measurements in SrFe2As2 - which is an antiferromagnetic parent of the iron-arsenide family of superconductors - known to become superconducting under doping and the application of pressure. The magnetic field and temperature dependences of the oscillations between 20 and 55 T in the liquid helium temperature range suggest that the electronic excitations are those of a Fermi liquid. We show that the observed Fermi surface comprising small pockets is consistent with the formation of a spin-density wave. Our measurements thus demonstrate that high Tc superconductivi…
We have carried out a detailed study to investigate the existence of an insulating parent phase for FeSe superconductor. The insulating Fe4Se5 with specific Fe-vacancy order shows a 3D-Mott variable range hopping behavior with a Verwey-like electronic correlation at around 45 K. The application of the RTA process at 450 celcius degree results in the destruction of Fe-vacancy order and induces more electron carriers by increasing the Fe3+ valence state. Superconductivity emerges with Tc ~ 8K without changing the chemical stoichiometry of the sample after the RTA process by resulting in the addi…
We investigate the transient electronic structure of BaFe2As2, a parent compound of iron-based superconductors, by time- and angle-resolved photoemission spectroscopy. In order to probe the entire Brillouin zone, we utilize extreme ultraviolet photons and observe photoemission intensity oscillation with the frequency of the A1g phonon which is antiphase between the zone-centered hole Fermi surfaces (FSs) and zone-cornered electron FSs. We attribute the antiphase behavior to the warping in one of the zone-centered hole FSs accompanying the displacement of the pnictogen height, and find that thi…
We have computed complete electronic structure of new Pt-doped superconductor CaFe1-xPtxAs2. Our findings for the parent compound of this superconductor agree well with experimental predictions.
We elucidate the existing controversies in the newly discovered K-doped iron selenide (KxFe2-ySe2-z) superconductors. The stoichiometric KFe2Se2 with \surd2\times\surd2 charge ordering was identified as the parent compound of KxFe2-ySe2-z superconductor using scanning tunneling microscopy and spectroscopy. The superconductivity is induced in KFe2Se2 by either Se vacancies or interacting with the anti-ferromagnetic K2Fe4Se5 compound. Totally four phases were found to exist in KxFe2-ySe2-z: parent compound KFe2Se2, superconducting KFe2Se2 with \surd2\times\surd5 charge ordering, superconducting …
Mn-based superconductor is rare and recently reported in quasi-one-dimensional KMn$_6$Bi$_5$ with [Mn$_6$Bi$_5$]-columns under high pressure. Here we report the synthesis, magnetic properties, electrical resistivity, and specific heat capacity of the newly-discovered quasi-one-dimensional NaMn$_6$Bi$_5$ single crystal. Compared with other AMn$_6$Bi$_5$ (A = K, Rb, and Cs), NaMn$_6$Bi$_5$ has larger intra-column Bi-Bi bond length, which may result in the two decoupled antiferromagnetic transitions at 47.3 K and 52.3 K. The relatively lower antiferromagnetic transition temperatures make NaMn$_6$…
Chuang et al (Reports, 8th of January 2010, p. 181)1 report quasiparticle interference (QPI) imaging that shows pronounced C2 asymmetry. They interpreted this result as indication of an electronic nematic phase with an electron band dispersive only along the b-axis of this orthorhombic material. We argue that this asymmetry is consistent with the underlying long range magnetic order and that LDA electronic structure provides a better description of the QPI images than the 1D band structure conjectured by Chuang et al.
The puzzling nature of magnetic and lattice phase transitions of iron pnictides is investigated via a first-principles Wannier function analysis of representative parent compound LaOFeAs. A rare ferro-orbital ordering is found to give rise to the recently observed highly anisotropic magnetic coupling, and drive the phase transitions--without resorting to widely employed frustration or nesting picture. The revealed necessity of the additional orbital physics leads to a correlated electronic structure fundamentally distinct from that of the cuprates. In particular, the strong coupling to the mag…
High resolution angle-resolved photoemission measurements have been carried out on BaFe2As2, a parent compound of the FeAs-based superconductors. In the magnetic ordering state, there is no gap opening observed on the Fermi surface. Instead, dramatic band structure reorganization occurs across the magnetic transition. The appearance of the singular Fermi spots near (pi,pi) is the most prominent signature of magnetic ordering. These observations provide direct evidence that the magnetic ordering state of BaFe2As2 is distinct from the conventional spin-density-wave state. They reflect the electr…
Herewith, we review the available experimental data of thermoelectric transport properties of iron-based superconductors and parent compounds. We discuss possible physical mechanisms into play in determining the Seebeck effect, from whence one can extract information about Fermi surface reconstruction and Lifshitz transitions, multiband character, coupling of charge carriers with spin excitations and its relevance in the unconventional superconducting pairing mechanism, nematicity, quantum critical fluctuations close to the optimal doping for superconductivity, correlation. Additional informat…
First principles FLAPW-GGA method was used for the comparative study of the structural and electronic properties of three related tetragonal ThCr2Si2-type phases KFe2Ch2, where Ch are S, Se, and Te. The main trends in electronic bands, densities of states and Fermi surfaces for AFe2Ch2 are analyzed in relation to their structural parameters. We found that at the anion replacements (S<->Se<->Te) any critical changes in electronic structure of KFe2Ch2 phases are absent. On the other hand, our analysis of structural and electronic parameters for hypothetical KFe2Te2 allows to assume that this sys…
By means of first-principles calculations, the electronic structure and chemical bonding for the recently discovered tetragonal (s.g. P4/n; # 85) superconducting (Tc ~ 25K) phase Ca10(Pt4As8)(Fe2As2)5 have been examined in details, and the optimized structural parameters, electronic bands, densities of states, and inter-atomic bonding picture were evaluated and analyzed in comparison with related layered iron-based superconducting materials. We have shown that (i) Ca10(Pt4As8)(Fe2As2)5 is metallic-like, and the electronic bands in the window around the Fermi level are formed mainly by the Fe 3…
In high temperature cuprate superconductors, it is now generally agreed that the parent compound is a Mott insulator and superconductivity is realized by doping the antiferromagnetic Mott insulator. In the iron-based superconductors, however, the parent compound is mostly antiferromagnetic metal, raising a debate on whether an appropriate starting point should go with an itinerant picture or a localized picture. It has been proposed theoretically that the parent compound of the iron-based superconductors may be on the verge of a Mott insulator, but so far no clear experimental evidence of dopi…
A Heisenberg model over the square lattice recently introduced by Si and Abrahams to describe local-moment magnetism in the new class of Fe-As high-Tc superconductors is analyzed in the classical limit and on a small cluster by exact diagonalization. In the case of spin-1 iron atoms, large enough Heisenberg exchange interactions between neighboring spin-1/2 moments on different iron 3d orbitals that frustrate true magnetic order lead to hidden magnetic order that violates Hund's rule. It accounts for the low ordered magnetic moment observed by elastic neutron diffraction in an undoped parent c…
We report the first comprehensive high-resolution angle-resolved photoemission measurements on CeFeAsO, a parent compound of FeAs-based high temperature superconductors with a mangetic/structural transition at $\sim$150 K. In the magnetic ordering state, four hole-like Fermi surface sheets are observed near $Γ$(0,0) and the Fermi surface near M(+/-$π$,+/-$π$) shows a tiny electron-like pocket at M surrounded by four Dirac cone-like strong spots. The unusual Fermi surface topology deviates strongly from the band structure calculations. The electronic signature of the magnetic/structural transit…
The electronic structure of BaTi2As2O, a parent compound of the newly discovered titanium-based oxypnictide superconductors, is studied by angle-resolved photoemission spectroscopy. The electronic structure shows multi-orbital nature and possible three-dimensional character. An anomalous temperature-dependent spectral weight redistribution and broad lineshape indicate the incoherent nature of the spectral function. At the density-wave-like transition temperature around 200 K, a partial gap opens at the Fermi patches. These findings suggest that BaTi2As2O is likely a charge density wave materia…
The impurity-induced quasiparticle interference(QPI) in the parent compounds of iron-pnictide superconductors is investigated based on a phenomenological two-orbital four-band model and T-matrix method. We find the QPI is sensitive to the value of the magnetic order which may vary from one compound to another. For small value of the magnetic order, the pattern of oscillation in the local density of states (LDOS) induced by the QPI exhibits two-dimensional characteristics, consistent with the standing wave state observed in the 1111 compound. For larger value of the magnetic order, the main fea…
Charge ordering is one of the most intriguing and extensively studied phenomena in correlated electronic materials because of its strong impact on electron transport properties including superconductivity. Despite its ubiquitousness in correlated systems, the occurrence of charge ordering in iron-based superconductors is still unresolved. Here we use scanning tunneling microscopy to reveal a long-range charge-stripe order and a highly anisotropic dispersion of electronic states in the ground state of stoichiometric FeTe, the parent compound of the Fe(Te, Se, S) superconductor family. The forma…
In-plane longitudinal and transverse thermoelectric phenomena in two parent compounds of iron-based superconductors are studied. Namely, the Seebeck (S) and Nernst (n) coefficients were measured in the temperature range 10 - 300 K for BaFe2As2 and CaFe2As2 single crystals that were detwinned in-situ. The thermoelectric response shows sizeable anisotropy in the spin density wave state (SDW) for both compounds, while some dissimilarities in the vicinity of the SDW transition can be attributed to the different nature of the phase change in BaFe2As2 and CaFe2As2. Temperature dependences of S and n…
We have studied the newly found superconductor compound LaO$_{1-x}$F$_x$FeAs through the first-principles density functional theory calculations. We find that the parent compound LaOFeAs is a quasi-2-dimensional antiferromgnetic semimetal with most carriers being electrons and with a magnetic moment of $2.3μ_B$ located around each Fe atom on the Fe-Fe square lattice. Furthermore this is a commensurate antiferromagnetic spin density wave due to the Fermi surface nesting, which is robust against the F-doping. The observed superconduction happens on the Fe-Fe antiferromagnetic layer, suggesting a…
We use angle-resolved photoemission spectroscopy (ARPES) to study the electronic properties of CaFe2As2 - parent compound of a pnictide superconductor. We find that the structural and magnetic transition is accompanied by a three- to two-dimensional (3D-2D) crossover in the electronic structure. Above the transition temperature (Ts) Fermi surfaces around Gamma and X points are cylindrical and quasi-2D. Below Ts the former becomes a 3D ellipsoid, while the latter remains quasi-2D. This finding strongly suggests that low dimensionality plays an important role in understanding the superconducting…
A review of the magnetism in the parent compounds of the iron-based superconductors is given based on the transmission Moessbauer spectroscopy of 57Fe and 151Eu. It was found that the 3d magnetism is of the itinerant character with varying admixture of the spin-polarized covalent bonds. For the 122 compounds a longitudinal spin density wave (SDW) develops. In the case of the EuFe2As2 a divalent europium orders antiferromagnetically at much lower temperature as compared to the onset of SDW. These two magnetic systems remain almost uncoupled one to another. For the non-stoichiometric Fe(1+x)Te p…
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 successfully synthesized the fluo-arsenide SrFeAsF, a new parent phase with the ZrCuAsSi structure. The temperature dependence of resistivity and dc magnetization both reveal an anomaly at about T_{an} = 173 K, which may correspond to the structural and/or Spin-Density-Wave (SDW) transition. Strong Hall effect and magnetoresistance were observed below T_{an}. Interestingly, the Hall coefficient R_H is positive below T_{an}, which is opposite to the cases in the two parent phases of FeAs-based systems known so far, i.e., LnFeAsO (Ln = rare earth elements) and (Ba, Sr)Fe_2As_2 where the …
We report muon-spin relaxation measurements on SrFeAsF, which is the parent compound of a newly discovered iron-arsenic-fluoride based series of superconducting materials. We find that this material has very similar magnetic properties to LaFeAsO, such as separated magnetic and structural transitions (TN = 120 K, Ts = 175 K), contrasting with SrFe2As2 where they are coincident. The muon oscillation frequencies fall away very sharply at TN, which suggests that the magnetic exchange between the layers is weaker than in comparable oxypnictide compounds. This is consistent with our specific heat m…
We investigate the band structure of BaBiO$_{3}$, an insulating parent compound of doped high-$T_{c}$ superconductors, using \emph{in situ} angle-resolved photoemission spectroscopy on thin films. The data compare favorably overall with density functional theory calculations within the local density approximation, demonstrating that electron correlations are weak. The bands exhibit Brillouin zone folding consistent with known BiO$_{6}$ breathing distortions. Though the distortions are often thought to coincide with Bi$^{3+}$/Bi$^{5+}$ charge ordering, core level spectra show that bismuth is mo…
We report low-temperature thermal conductivity down to 40 mK of the antiferromagnet BaFe$_2$As$_{2}$, which is the parent compound of recently discovered iron-based superconductors. In the investigated temperature range below 4 K, the thermal conductivity $κ$ is well described by the expression $κ$ = $aT$ + $bT^{2.22}$. We attribute the ``$aT$''-term to an electronic contribution which is found to satisfy the Wiedemann-Franz law in the $T$ $\to$ 0 K limit, and the remaining thermal conductivity, $\sim$ $T^{2.22}$, is attributed to phonon conductivity. A small influence on thermal conductivity …
Even after 25 years of research the pairing mechanism and - at least for electron doped compounds - also the order parameter symmetry of the high transition temperature (high-Tc) cuprate superconductors is still under debate. One of the reasons is the complex crystal structure of most of these materials. An exception are the infinite layer (IL) compounds consisting essentially of CuO2 planes. Unfortunately, these materials are difficult to grow and, thus, there are only few experimental investigations. Recently, we succeeded in depositing high quality films of the electron doped IL compound Sr…
We show that previously measured small Fermi surface pockets within the antiferromagnetic phase of SrFe2As2 and BaFe2As2 are consistent with a Dirac dispersion modulated by interlayer hopping, giving rise to a Dirac point in k-space and a cusp in the magnetic field angle-dependent magnetic quantum oscillation frequencies. These findings support the existence of a nodal spin-density wave in these materials, which could play an important role in protecting the metallic state against localization effects. The speed of the Dirac fermions in SrFe2As2 and BaFe2As2 is found to be 14-20 times slower t…
We report the first observation of superconductivity in heterostructure consisting of an insulating ferroelectric film (Ba$_{0.8}$Sr$_{0.2}$TiO$_3$) grown on an insulating parent compound of La$_2$CuO$_4$ with [001] orientation. The heterostructure was prepared by magnetron sputtering on a non-atomically-flat surface with inhomogeneities of the order of 1-2 nm. The measured superconducting transition temperature T$_c$ is about 30K. We have shown that superconductivity is confined near the interface region. Application of a weak magnetic field perpendicular to the interface leads to the appeara…
Nematicity plays an important role in the physics of iron-based superconductors (IBS). Its microscopic origin and in particular its importance for the mechanism of high-temperature superconductivity itself are highly debated. A crucial knowledge in this regard is the degree to which the nematic order influences the electronic structure of these materials. Earlier angle-resolved photoemission spectroscopy (ARPES) studies found that the effect is dramatic in three families of IBS including 11, 111 and 122 compounds: energy splitting reaches 70 meV and Fermi surface becomes noticeably distorted. …
In addition to higher Tc compared with the ubiquitous cuprates for a material composed of a single electronically active layer, the newly discovered LnFeAsO superconductors offer additional compositional variation. In a similar fashion to the CuO2 layers in cuprates, the FeAs layers now dominate the electronic states that produce superconductivity. Cuprate superconductors distinguish themselves structurally by adopting different stacking of the Cu-O and electronically inactive "spacer" layers. Using the same structural philosophy, materials with the formula (A,K)Fe2As2,A=Ba or Sr have been rep…
We use angle resolved photoemission spectroscopy (ARPES) to study the band structure of BaFe2As2 and CaFe2As2, two of the parent compounds of the iron arsenic high temperature superconductors. We find clear evidence for band back folding and hybridization demonstrating that conduction electrons are strongly affected by the emergence of magnetic order. Our high quality data revealed that although the Fermi surface is strongly three-dimensional, it does indeed have long parallel segments along the kz direction that can lead to the emergence of magnetic order. More interestingly, we find very unu…
The single-layer FeSe/SrTiO3 (FeSe/STO) films have attracted much attention because of their simple crystal structure, distinct electronic structure and record high superconducting transition temperature (Tc). The origin of the dramatic Tc enhancement in single-layer FeSe/STO films and the dichotomy of superconductivity between single-layer and multiple-layer FeSe/STO films are still under debate. Here we report a comprehensive high resolution angle-resolved photoemission spectroscopy and scanning tunneling microscopy/spectroscopy measurements on the electronic structure evolution with doping …
57Fe and 151Eu Moessbauer spectra were obtained versus temperature for Eu0.57Ca0.43Fe2As2 compound with 3d and 4f magnetic order and Eu0.73Ca0.27(Fe0.87Co0.13)2As2 re-entrant superconductor, where the finite resistivity reappears while approaching the ground state. They were compared with previously obtained spectra for parent compounds EuFe2As2 and CaFe2As2. It was found that substitution beyond the Fe-As layers does not lead to the rotation (canting) of the Eu2+ magnetic moments and does not generate Eu3+ states. On the other hand, re-entrant superconductor exhibits rotation (canting) of the…
High-temperature superconductivity is closely adjacent to a long-range antiferromagnet, which is called a parent compound. In cuprates, all parent compounds are alike and carrier doping leads to superconductivity, so a unified phase diagram can be drawn. However, the properties of parent compounds for iron-based superconductors show significant diversity and both carrier and isovalent dopings can cause superconductivity, which casts doubt on the idea that there exists a unified phase diagram for them. Here we show that the ordered moments in a variety of iron pnictides are inversely proportion…
57Fe Moessbauer spectroscopy was applied to investigate the superconductor parent compound Fe(1+x)Te for x=0.06, 0.10, 0.14, 0.18 within the temperature range 4.2 K - 300 K. A spin density wave (SDW) within the iron atoms occupying regular tetrahedral sites was observed with the square root of the mean square amplitude at 4.2 K varying between 9.7 T and 15.7 T with increasing x. Three additional magnetic spectral components appeared due to the interstitial iron distributed over available sites between the Fe-Te layers. The excess iron showed hyperfine fields at approximately 16 T, 21 T and 49 …
The Fe-based Oxypnicide superconductors have generated a huge amount of interest; they are a high temperature superconductor, with a Tc of 55K, but do not have the two dimensional copper oxygen layer that was thought essential for superconductivity at these high temperatures. Initial studies have hinted towards the possibility of a spin density wave (SDW) in these compounds and how they could play an important role in the superconductivity. SDW's occur at low temperatures in low-dimensional materials with strong electron correlations or in metals with a high density of states at the Fermi surf…
The recently discovered high-temperature superconductivity in doped quaternary iron oxypnictides correlates experimentally with a magnetic instability. We have used first-principles calculations to determine a magnetic phase diagram of ReO$_{1-δ}$FeAs (Re=La--Dy) as a function of the doping $δ$, of the FeAs in-plane lattice constant $a$, and of the distance between the Fe and As planes, that is qualitatively consistent with recent experimental findings on the doping, internal (chemical) and external pressure dependence. The existence of a tricritical point (TCP) in the phase diagram suggests n…
High temperature superconductivity in cuprates is realized by doping the Mott insulator with charge carriers. A central issue is how such an insulating state can evolve into a conducting or superconducting state when charge carriers are introduced. Here, by in situ vacuum annealing and Rb deposition on the Bi2Sr2Ca0.6Dy0.4Cu2O8+delta (Bi2212) sample surface to push its doping level continuously from deeply underdoped (Tc=25 K, doping level p-0.066) to the near zero doping parent Mott insulator, angle-resolved photoemission spectroscopy measurements are carried out to observe the detailed elect…
We propose the parent compound of the newly discovered superconducting nickelate Nd$_{1-x}$Sr$_{x}$NiO$_{2}$ as a self-doped Mott insulator, in which the low-density Nd-$5d$ conduction electrons couple to localized Ni-3$% d_{x^{2}-y^{2}}$ electrons to form Kondo spin singlets at low temperatures. This proposal is motivated with our analyses of the reported resistivity and Hall coefficient data in the normal state, showing logarithmic temperature dependence at low temperatures. In the strong Kondo coupling limit, we derive a generalized $t$-$J$ model with both Kondo singlets and nickel holons m…
We report a state-of-the-art photoemission (ARPES) study of high quality single crystals of the NaxCoO2 series focusing on the fine details of the low-energy states. The Fermi velocity is found to be small (< 0.5 eV.A) and only weakly anisotropic over the Fermi surface at all dopings setting the size of the pair wavefunction to be on the order of 10-20 nanometers. In the low doping regime the exchange inter-layer splitting vanishes and two dimensional collective instabilities such as 120-type fluctuations become kinematically allowed. Our results suggest that the unusually small Fermi velocity…
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 …
We investigate the role of ligand states in the electronic properties of CaFe2As2 using high-resolution hard x-ray photoemission spectroscopy (HAXPES) at different sample temperatures. Experimental results indicate that the binding energy of Ca is close to that for 2+ charge state of Ca atoms and the other constituent elements, Fe and As possess electronic configuration close to that in elemental systems. No difference is observed in the As 3p core level spectra with the change of emission angle and/or the change in sample temperature. This is surprising as the Ca atoms at the cleaved sample s…
High-temperature (high-$T_{\rm c}$) superconductivity appears as a consequence of the carrier-doping of an undoped parent compound exhibiting antiferromagnetic order; thereby, ground-state properties of the parent compound are closely relevant to the superconducting state. On the basis of the concept, a spin-fluctuation has been addressed as an origin of pairing of the superconducting electrons in cuprates. Whereas, there is growing interest in the pairing mechanism such as an unconventional spin-fluctuation or an advanced orbital-fluctuation due to the characteristic multi-orbital system in i…
We present measurements of the temperature and field dependencies of the magnetization M(T,H) of Nd(O0.89F0.11)FeAs at fields up to 33T, which show that superconductivity with the critical temperature Tc ~ 51K cannot coexist with antiferromagnetic ordering. Although M(T,H) at 55 < T < 140K exhibits a clear Curie-Weiss temperature dependence corresponding to the Neel temperature TN ~ 11-12K, the behavior of M(T,H) below Tc is only consistent with either paramagnetism of weakly interacting magnetic moments or a spin glass state. We suggest that the anomalous magnetic behavior of an unusual high-…
We report a combined study of the Nernst coefficient (v), Hall effect and thermoelectric power of CaFe2As2 and CaFe1.92Co0.08As2 single crystals. The absolute value of v in both samples is enhanced, probably due to ambipolar flow of electron- and hole-like quasiparticles. The onset of spin-density-wave order in CaFe2As2 causes further rapid rise of the Nernst coefficient. On the contrary, in the CaFe1.92Co0.08As2 crystal we do not see any feature of v(T), which could be clearly associated with SDW fluctuations. In this Co-doped sample there is also no noticeable increase in of v in the vicinit…
We investigate the origin of exoticity in Fe-based systems via studying the Fermiology of CaFe2As2 employing Angle Resolved Photoemission spectroscopy (ARPES). While the Fermi surfaces (FSs) at 200 K and 31 K are observed to exhibit two dimensional (2D) and three dimensional (3D) topology, respectively, the FSs at intermediate temperatures reveal emergence of the 3D topology at much lower temperature than the structural & magnetic phase transition temperature (170 K, for the sample under scrutiny). This leads to the conclusion that the evolution of FS topology is not directly driven by the str…
Angle-resolved photoemission spectroscopy (ARPES) has played an important role in determining the band structure and the superconducting gap structure of iron-based superconductors. Here from the ARPES perspective, we briefly review the main results from our group in the recent years on the iron-based superconductors and their parent compounds, and depict our current understanding on the antiferromagnetism and superconductivity in these materials.
