Second-order Structural Transition in Superconductor La$_3$Co$_4$Sn$_{13}$
Y. W. Cheung, J. Z. Zhang, J. Y. Zhu, W. C. Yu, Y. J. Hu, D. G. Wang, Yuka Otomo, Kazuaki Iwasa, Koji Kaneko, Masaki Imai, Hibiki Kanagawa, Kazuyoshi Yoshimura, Swee K. Goh
备注：
6 pages, 4 figures, accepted for publication in Phys. Rev. B (Rapid Com)
The quasi-skutterudite superconductor La$_3$Co$_4$Sn$_{13}$ undergoes a phase transition at $T^*=152$ K. By measuring the temperature dependence of heat capacity, electrical resistivity, and the superlattice reflection intensity using X-ray, we explore the character of the phase transition at $T^*$. Our lattice dynamic calculations found imaginary phonon frequencies around the ${\bf M}$ point, when the high temperature structure is used in the calculations, indicating that the structure is unstable at the zero temperature limit. The combined experimental and computational results establish that $T^*$ is associated with a second-order structural transition with $\bf{q}$=(0.5, 0.5, 0) (or the ${\bf M}$ point). Further electronic bandstructure calculations reveal Fermi surface sheets with low curvature segments, which allow us to draw qualitative comparison with both Sr$_3$Ir$_4$Sn$_{13}$ and Sr$_3$Rh$_4$Sn$_{13}$ in which similar physics has been discussed recently.
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 …
In this paper, we investigate analytically the experimental observations of structural collapse and Tc enhancement in the rare earth-doped 122-type iron-based pnictide superconductors [S. R. Saha et.al. Phys. Rev. B 85, 024525 (2012), arXiv:1105.4798 (2011); B. Lv et al. PNAS 108, 15705 (2011).]. Based on the real-space effective c-axis lattice constant theory of superconductivity [X. Q. Huang, arXiv:1001.5067], it is shown that the abrupt c-axis reduction of the superconductors is due to the structural phase transition (an ultra-short-range symmetry breaking) of the charge stripe lattice. The…
We show that the strong hybridization between the iron 3d and the arsenic 4p orbitals, in the newly discovered iron-based high-T$_{c}$ superconductors, leads to an explanation of certain experimental observations that are presently not well understood. The existence of a lattice distortion, the smallness of the Fe magnetic moment in the undoped systems, and the suppression of both the lattice distortion and the magnetic order upon doping with fluorine, are all shown to result from this hybridization.
The interplay between the structural and magnetic phase transitions occurring in the Fe-based pnictide superconductors is studied within a Ginzburg-Landau approach. We show that the magnetoelastic coupling between the corresponding order parameters is behind the salient features observed in the phase diagram of these systems. This naturally explains the coincidence of transition temperatures observed in some cases as well as the character (first or second-order) of the transitions. We also show that magnetoelastic coupling is the key ingredient determining the collinearity of the magnetic orde…
We present calculations of structural and magnetic properties of the iron-pnictide superconductor LaFeAsO including electron-electron correlations. For this purpose we apply a fully charge self-consistent combination of Density-Functional Theory with the Dynamical Mean-Field theory, allowing for the calculation of total energies. We find that the inclusion of correlation effects gives a good agreement of the Arsenic z position with experimental data even in the paramagnetic (high-temperature) phase. Going to low temperatures, we study the formation of the ordered moment in the striped spin-den…
Investigation of isotope effects on superconducting transition temperature (Tc) is one of the useful methods to examine whether electron-phonon interaction is essential for pairing mechanisms. The layered BiCh2-based (Ch: S, Se) superconductor family is a candidate for unconventional superconductors, because unconventional isotope effects have previously been observed in La(O,F)BiSSe and Bi4O4S3. In this study, we investigated the isotope effects of 32S and 34S in the high-pressure phase of (Sr,La)FBiS2, which has a monoclinic crystal structure and a higher Tc of 10 K under high pressures, and…
We investigated the elastic properties of the iron-based superconductor Ba(Fe1-xCox)2As2 with eight Co concentrations. The elastic constant C66 shows large elastic softening associated with the structural phase transition. The C66 was analyzed base on localized and itinerant pictures of Fe-3d electrons, which shows the strong electron-lattice coupling and a possible mass enhancement in this system. The results resemble those of unconventional superconductors, where the properties of the system are governed by the quantum fluctuations associated with the zero-temperature critical point of the l…
We show that the quasi-skutterudite superconductor Sr_3Ir_4Sn_{13} undergoes a structural transition from a simple cubic parent structure, the I-phase, to a superlattice variant, the I'-phase, which has a lattice parameter twice that of the high temperature phase. We argue that the superlattice distortion is associated with a charge density wave transition of the conduction electron system and demonstrate that the superlattice transition temperature T* can be suppressed to zero by combining chemical and physical pressure. This enables the first comprehensive investigation of a superlattice qua…
We have studied structural phase transition in BaNi2As2 superconductor with the application of Phosphorous doping based on first principles calculations. Our results reproduce experimental findings and explain some of the experimental observations.
We study the lowest energy state in the CuO$_2$ plane of cuprate superconductors, related to the vibration that does not involve distortions of constituent units of the plane, the Rigid Unit Mode (RUM). We discuss the correlated motion in the plane due to RUM on temperature decrease, and possible relevance of this phonon for superconductivity.
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 understan…
Electronic, magnetic, and dynamical properties of the new superconducting $β$-pyrochlore KOs$_2$O$_6$ and related RbOs$_2$O$_6$ and CsOs$_2$O$_6$ compounds are calculated and compared with experiment and contrasted with structurally related spinel pyrochlores. The calculated susceptibility Stoner enhancement (110%) and thermal mass enhancement $λ$ = 2.5-3 reflect moderate but perhaps important Coulomb correlations. The K$^{+}$ ion optic mode is found to be unstable, allowing large excursions of 0.5-0.6 Åfrom its ideal site of the K ion along $<111>$ directions. This dynamical mode is much less…
Sr3Ir4Sn13 is an interesting compound showing a coexistence of structural phase transition and superconductivity. The structural phase transition at 147 K leads to the formation of a superlattice. We performed optical spectroscopy measurements across the structural phase transition on single crystal sample of Sr3Ir4Sn13. The optical spectroscopy study reveals an unusual temperature induced spectral weight transfer over broad energy scale, yielding evidence for the presence of electron correlation effect. Below the structural phase transition temperature an energy gap-like suppression in optica…
An unresolved issue concerning cuprate superconductors is whether the distribution of carriers in the CuO(2) plane is uniform or inhomogeneous. Because the carriers comprise a small fraction of the total charge density and may be rapidly fluctuating, modulations are difficult to detect directly. Here we demonstrate that in anomalous x-ray scattering at the oxygen K edge of the cuprates, the contribution of carriers to the scattering amplitude is selectively magnified 82 times. This enhances diffraction from the doped holes by more than 10^3, permitting direct structural analysis of the superco…
EXAFS studies at the As K edge as a function of temperature have been carried out in SmFeAsO$_{1-x}$F$_x$ ($x$ = 0 and 0.2) compounds to understand the role of local structural distortions superconductivity observed in F doped compound. A significant correlation between thermal variation of local structural parameters like anion height and superconducting onset is found in the fluorinated compound. Such a variation in anion height is absent in non-superconducting compound. Increase in Fe-As bond distance just below superconducting onset temperature indicates a similarity in distortions observe…
The latest discovery of a new iron-chalcogenide superconductor A$_x$Fe$_{2-y}$Se$_2$(A=K, Cs, Rb, Tl and etc.) has attracted much attention due to a number of its unique characteristics, such as the possible insulating state of the parent compound, the existence of Fe-vacancy and its ordering, a new form of magnetic structure and its interplay with superconductivity, and the peculiar electronic structures that are distinct from other Fe-based superconductors. In this paper, we present a brief review on the structural, magnetic and electronic properties of this new superconductor, with an empha…
We report the structural parameters of superconducting MgCxNi3 (x=0.96, TC=7.3 K) as a function of temperature, from 2 K to 295 K, determined by neutron powder diffraction profile refinement. The compound has the perovskite structure over the whole temperature range, with symmetry Pm3m and a=3.81221(5) A at 295 K: no structural or long range magnetic ordering transitions were observed. The lattice parameter a and the Debye-Waller factors for the individual atoms decrease smoothly with decreasing temperature. There are no unusual changes of the structural parameters near TC.
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.
The currently available results of the isotope effect on the superconducting transition temperature T_c in Fe-based high-temperature superconductors (HTS) are highly controversial. The values of the Fe isotope effect (Fe-IE) exponent α_Fe for various families of Fe-based HTS were found to be as well positive, as negative, or even be exceedingly larger than the BCS value α_BCS=0.5. Here we demonstrate that the Fe isotope substitution causes small structural modifications which, in turn, affect T_c. Upon correcting the isotope effect exponent for these structural effects, an almost unique value …
Crystal structures and microstructural features, such as structural phase transitions, defect structures, chemical and structural inhomogeneities, are known to have profound effects on the physical properties of superconducting materials. Recently, a large amount of works on the structural properties of Fe-based high-Tc superconductors have been published. This review article will mainly focus on typical microstructural features in samples that have been well characterized by physical measurements. (a) Certain common structural features are discussed. In particular, crystal structural features…
Two iron-chalcogenide superconductors Li(x)[C5H5N](y)Fe(2-z)Se2 and Cs(x)Fe(2-z)Se2 in the as-prepared and annealed state have been investigated by means of the Moessbauer spectroscopy versus temperature. Multi-component spectra are obtained. One can see a non-magnetic component due to iron located in the unperturbed Fe-Se sheets responsible for superconductivity. Remaining components are magnetically ordered even at room temperature. There is some magnetically ordered iron in Fe-Se sheets perturbed by presence of the iron vacancies. Additionally, one can see iron dispersed between sheets in t…
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…
The kagome superconductors KV$_3$Sb$_5$, RbV$_3$Sb$_5$, and CsV$_3$Sb$_5$ are known to display charge density wave (CDW) order which impacts the topological characteristics of their electronic structure. Details of their structural ground states and how they evolve with temperature are revealed here using single crystal X-ray crystallographic refinements as a function of temperature, carried out with synchrotron radiation. The compounds KV$_3$Sb$_5$ and RbV$_3$Sb$_5$ present 2$\times$2$\times$2 superstructures in the $Fmmm$ space group with a staggered tri-hexagonal deformation of vanadium lay…
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), …
The effect of pressure on the structural properties of lanthanum sesquicarbide La2C3 (T_c = 13 K) has been investigated at room temperature by angle-dispersive powder x-ray diffraction in a diamond anvil cell. The compound remains in the cubic Pu2C3-type structure at pressures up to at least 30 GPa. The corresponding equation of state parameters are reported and discussed in terms of phase stability of La2C3. Pressure-volume data of the impurity phase LaC2 are reported also for pressures up to 13 GPa.
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…
The structural details in Pr1-xSrxFeAsO (1111) superconducting system are analyzed using data obtained from synchrotron X-ray diffraction and the structural parameters are carefully studied as the system is moving from non-superconducting to hole-doped superconducting with the Sr concentration. Superconductivity emerges when the Sr doping amount reaches 0.221. The linear increase of the lattice constants proves that Sr is successfully introduced into the system and its concentration can accurately be determined by the electron density analyses. The evolution of structural parameters with Sr co…
We report the pressure dependence of the structural parameters of the non-oxide perovskite superconductor MgCNi$_{3}$ up to 32 GPa using a diamond anvil cell and synchrotron x-rays at room temperature. The structure of the compound remains in the Pm-3m cubic symmetry throughout the pressure range. The bulk modulus $B_{0}=156.9\pm0.2$GPa with $B_{0}^{\prime}=9.8$obtained by fitting the pressure-volume data is in good agreement with theoretical calculations reported earlier. An anomalous shift of the (111) and (200) lines observed above 9 GPa indicates a possible local short range distortion tha…
We consider a system where structural polymorphism suggests the possible existence of superconductivity through the implied structural instability. SrPd2Bi2 has two poly-morphs which can be controlled by the synthesis temperature: a tetragonal form (CaBe2Ge2-type) and a monoclinic form (BaAu2Sb2-type). Though the crystallographic difference between the two forms may at first seem trivial, we show that tetragonal SrPd2Bi2 is superconducting at 2.0 K whereas monoclinic SrPd2Bi2 is not. We rationalize this finding and place it in context with other 1-2-2 phases
Structural compliance is the ability of a crystal structure to accommodate variations in local atomic bond-lengths without incurring large strain energies. We show that the structural compliance of cuprates is relatively small, so that short, highly doped, Cu-O-Cu bonds in stripes are subject to a tensile misfit strain. We develop a model to describe the effect of misfit strain on charge ordering in the copper oxygen planes of oxide materials and illustrate some of the low energy stripe nanostructures that can result.
The structural and superconducting properties of Au{0.7}In{0.3} films, grown by interdiffusion of alternating Au and In layers, have been studied. The films were found to consist of a uniform solid solution of Au{0.9}In{0.1}, with excess In precipitated in the form of In-rich grains of various Au-In phases (with distinct atomic compositions), including intermetallic compounds. As the temperature was lowered, these individual grains became superconducting at a particular transition temperature (Tc), determined primarily by the atomic composition of the grain, before a fully superconducting stat…
Structural studies on Dy-substituted La-2125 type superconductors have been carried out by neutron diffraction experiments at room temperature using a monochromatic neutron beam of wavelength lambda = 1.249 Angstroms. A series of samples with La2-xDyxCa2xBa2Cu4+2xOz stoichiometric composition, for x = 0.1 - 0.5, have been studied for their structural properties. A tetragonal Y-123 unit cell was taken as the starting model for the Rietveld analysis. All the samples fit into the starting model, exhibiting no structural transition taking place with increasing dopant concentration. The results of …
The rhombic-to-square transition field $H_{\Box}(T)$ for cubic and tetragonal materials in fields along [001] is evaluated using the nonlocal London theory with account of thermal vortex fluctuations. Unlike extended Ginzburg-Landau models, our approach shows that the line $H_{\Box}(T)$ and the upper critical field $H_{c2}(T)$ do not cross due to strong fluctuations near $H_{c2}(T)$ which suppress the square anisotropy induced by the nonlocality. In increasing fields, this causes re-entrance of the rhombic structure in agreement with recent neutron scattering data on borocarbides.
Single crystals of (Ca1-xLax)10(Pt3As8)(Fe2As2)5 (x = 0 to 0.182) superconductors have been grown and characterized by X-ray, microprobe, transport and thermodynamic measurements. Features in the magnetic susceptibility, specific heat and two kinks in the derivative of the electrical resistivity around 100 K in the x = 0 compound support the existence of decoupled structural and magnetic phase transitions. With La doping, the structural/magnetic phase transitions are suppressed and a half-dome of superconductivity with a maximal Tc around 26 K is observed in the temperature-concentration phase…
Commonalities among the order parameters of the ubiquitous antiferromagnetism present in the parent compounds of the iron arsenide high temperature superconductors are explored. Additionally, comparison is made between the well established two-dimensional Heisenberg-Ising magnet, K$_2$NiF$_4$ and iron arsenide systems residing at a critical point whose structural and magnetic phase transitions coincide. In particular, analysis is presented regarding two distinct classes of phase transition behavior reflected in the development of antiferromagnetic and structural order in the three main classes…
We use polarization-resolved Raman spectroscopy to study the anisotropy of the electronic characteristics of the iron-pnictide parent compounds $A$Fe$_{2}$As$_{2}$ ($A$~=~Eu, Sr). We demonstrate that above the structural phase transition at Ts the dynamical anisotropic properties of the 122 compounds are governed by the emergence of $xy$-symmetry critical collective mode foretelling a condensation into a state with spontaneously broken four-fold symmetry at a temperature $T^{*}$. However, the mode's critical slowing down is intervened by a structural transition at Ts, about 80~K above $T^{*}$,…
We investigate the superheating fields $H_{sh}$ of semi-infinite superconductors and layered superconductors in the diffusive limit by using the well-established quasiclassical Green's function formalism of the BCS theory. The coupled Maxwell-Usadel equations are self-consistently solved to obtain the spatial distributions of the magnetic field, screening current density, penetration depth, and pair potential. We find the superheating field of a semi-infinite superconductor in the diffusive limit is given by $H_{sh} = 0.795 H_{c0}$ at the temperature $T \to 0$. Here $H_{c0}$ is the thermodynam…
We present $β$-FeSe magnetotransport data, and describe them theoretically. Using a simplified microscopic model with two correlated effective orbitals, we determined the normal state electrical conductivity and Hall coefficient, using Kubo formalism. With model parameters relevant for Fe-chalcogenides, we describe the observed effect of the structural transition on the ab-plane electrical resistivity, as well as on the magnetoresistance. Temperature-dependent Hall coefficient data were measured at 16 Tesla, and their theoretical description improves upon inclusion of moderate electron correla…
We report an easy route single step synthesis of BiOCuS with and without Cu deficiency. The title compound is synthesized via solid state reaction route by encapsulation in an evacuated (10-3 Torr) quartz tube. Mixed components of the ingredients in stoichiometric ratio (1/3Bi2O3 +0.34Bi +Cu1-x + S) are pelletized, sealed in evacuated quartz tube and heat treated for 30 hours at 500 0C. Finally the sample is allowed to cool down to room temperature. The resultant compound is black is color and could not hold in pellet form, but is powdered. X-ray diffraction Reitveld analysis is carried out on…
In the cuprate and iron-pnictide systems, valence changes induce high-temperature superconductivity while the local structural chemistry and local spin order both independently generate the attractive interactions responsible for the high transition temperature. We argue that together they favor d-wave singlet superconductivity in the cuprates but s-wave singlet in the pnictides. This difference arises from the existence of a large on-site repulsion between carriers in the cuprates largely absent in the pnictides. Fluorine is responsible for raising Tc significantly in some pnictides and in th…
We report an experiment in which two distinct superconducting phase YBa2Cu3O7 (Y123) and Y3Ba5Cu8O18 (Y358) coexisted. This enabled us to characterize the recently introduced Y358 phase in contrast to the Y123 phase, thus to resolve some discrepancies reported in associated properties of Y358. Specifically, our experiment indicates the transition temperature TCmid=105K and 94K for Y358 and Y123, respectively, and that Y358 has three CuO2 planes and two CuO chains, with Pmm2 symmetry and lattice parameter (a,b,c)=(3.845,3.894,31.093)Å, in agreement with density functional theory predictions for…
The phase diagram of the iron arsenides is dominated by a magnetic and a structural phase transition, which need to be suppressed in order for superconductivity to appear. The proximity between the two transition temperature lines indicates correlation between these two phases, whose nature remains unsettled. Here, we find a scaling relation between nuclear magnetic resonance (NMR) and shear modulus data in the tetragonal phase of electron-doped $\mathrm{Ba(Fe_{1-x}Co_{x})_{2}As_{2}}$ compounds. Because the former probes the strength of magnetic fluctuations while the latter is sensitive to or…
The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local minima of relevance to investigate further, minimizing sample space. Utilizing machine learning methods can permit a deeper appreciation of correlations in higher order parameter space and be trained to behave as a predictive tool in the exploration of new materials. We have applied this approach in our search for new high temperature superconductors by inc…
We study the spin-density wave (stripe) instability in lattices with mixed low-temperature orthorhombic (LTO) and low-temperature tetragonal (LTT) crystal symmetry. Within an explicit mean-field model it is shown how local LTT regions act as pinning centers for static stripe formation. We calculate the modulations in the local density of states near these local stripe regions and find that mainly the coherence peaks and the van Hove singularity (VHS) are spatially modulated. Lastly, we use the real-space approach to simulate recent tunneling data in the overdoped regime where the VHS has been …
We have performed high-resolution angle-resolved photoemission spectroscopy on FeSe superconductor (Tc ~ 8 K), which exhibits a tetragonal-to-orthorhombic structural transition at Ts ~ 90 K. At low temperature we found splitting of the energy bands as large as 50 meV at the M point in the Brillouin zone, likely caused by the formation of electronically driven nematic states. This band splitting persists up to T ~ 110 K, slightly above Ts, suggesting that the structural transition is triggered by the electronic nematicity. We have also revealed that at low temperature the band splitting gives r…
FeSe is employed as reference material to elucidate the observed high Tc superconducting behaviour of the related layered iron pnictides. The structural and ensuing semimetallic band structural forms are here rather unusual, with the resulting ground state details extremely sensitive to the precise shape of the Fe-X coordination unit. The superconductivity is presented as coming from a combination of Resonant Valence Bond (RVB) and Excitonic Insulator physics, and incorporating Boson-Fermion degeneracy. Although sourced in a very different fashion the latter leads to some similarites with the …
Structural phase separation in the form of partially disordered stripes, with characteristic length scales in the nanometer range, is observed for superconducting BaPb$_{1-x}$Bi$_x$O$_3$. The evolution of the superconducting coherence length with composition relative to the size of these stripes suggests an important role of the nanostructure in determining the shape of the superconducting dome. It is proposed that the maximum $T_c$ is determined by a kind of "optimal inhomogeneity", characterized by a crossover from an inhomogeneous macroscopic superconductor to a granular superconductor for …
The inhomogeneities inherent to the random distribution of Sr dopants in La_{2-x}Sr_xCuO_4 superconductors are probed by measuring the x-ray diffraction linewidths and the Meissner transition widths, and then consistently explained on the grounds of a simple model in which the local Sr content is calculated by averaging over distances close to the in-plane electronic mean free path. By taking into account these intrinsic bulk inhomogeneities with long characteristic lengths (much larger than the superconducting coherence length amplitudes), the precursor diamagnetism measured above Tc, a finge…
The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles density functional theory (DFT) implemented within the CASTEP code. The calculated structural parameters show a reasonable agreement with the experimental results. Elastic moduli of this interesting material have been calculated for the first time. The electronic band structure and electronic energy density of states in…
We have performed structural analyses on iron-based superconductors, PrFeAsO$_{1-y}$ and PrFeAsO$_{1-x}$F$_x$, systematically, by means of Rietveld method on neutron powder diffraction data. The shifts of iron ion valence from +2, $δ$, are accurately determined from the occupancies of O and O$_{1-x}$F$_x$ sites obtained by the Rietveld analysis and F-concentration obtained by secondary ion-microprobe mass spectrometry. $T_\textrm{c}$-$δ$ curve of PrFeAsO$_{1-y}$ is different from the curve of PrFeAsO$_{1-x}$F$_x$, indicating that $δ$ is not a principal parameter for $T_\textrm{c}$ in so-called…
The structural flexibility at three substitution sites in LaFeAsO enabled investigation of the relation between superconductivity and structural parameters over a wide range of crystal compositions. Substitutions of Nd for La, Sb or P for As, and F or H for O were performed. All these substitutions modify the local structural parameters, while the F/H-substitution also changes band filling. It was found that the superconducting transition temperature $T_{c}$ is strongly affected by the pnictogen height $h_{Pn}$ from the Fe-plane that controls the electron correlation strength and the size of t…
Very recently the new low-temperature (TC ~ 3K) superconductor (SC) SrPd2Ge2 has been reported. This compound is isostructural with curently intensively studied group of so-called "122" SC's (based on tetragonal AM2Pn2 phases, where A are Sr, Ba; M are d metals and Pn are pnictogens: As or P), but it is pnictogen-free. Here, by means of first-principle FLAPW-GGA calculations, we have studied the electronic structure of new SC SrPd2Ge2. The band structure, total and partial densities of states and Fermi surface topology for SrPd2Ge2 are evaluated and discussed in comparison with those of isostr…
The ionization energy theory is used to calculate the evolution of the resistivity and specific heat curves with respect to different doping elements in the recently discovered superconducting Pnictide materials. Subsequently, the electron-conduction mechanism in the Pnictides above the structural transition temperature is explained unambiguously, which is also consistent with other strongly correlated matter, such as cuprates, manganites, titanates and magnetic semiconductors. Therefore, the superconductivity is not uniquely corresponds to the electronic properties above the structural transi…
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…
Electronic nematicity in iron pnictide materials has been extensively studied by various experimental techniques, yet its heat capacity anomaly at the phase transition has not been examined quantitatively. In this work we review the thermodynamic description of nematicity in $Ba(Fe_{1-x}Co_{x})_{2}As_{2}$ using the Landau free energy, which defines the behavior of three thermodynamic quantities: the structural orthorhombicity that develops below the nematic transition, the softening shear modulus above the transition, and the discontinuous heat capacity at the transition. We derive a quantitat…
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…
The measurements of temperature dependence of AC magnetic susceptibility were used to study the influence of inhomogeneities on intragranular superconducting properties of YBa2Cu3-xMxOy (M=Fe,x=0.005; Al,x=0.01; Cr,x=0.01), Bi1.7Pb0.2Sb0.1Sr2Ca2Cu3Oy and Bi1.5Pb0.3Sb0.2Sr2Ca2Cu3Oy ceramics. It is found that step-like regions are revealed on AC magnetic field dependence curves Tmg(ho) of hysteresis losses peak temperature for superconducting granuls. The steps at temperature scale depend on sample's composition as well as on the type of atoms sabstituted for the copper. They range from 1 to 2 K…
Systematic measurements of the resistivity, heat capacity, susceptibility and Hall coefficient are presented for single crystal samples of the electron-doped superconductor Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$. These data delineate an $x-T$ phase diagram in which the single magnetic/structural phase transition that is observed for undoped BaFe$_2$As$_2$ at 134 K apparently splits into two distinct phase transitions, both of which are rapidly suppressed with increasing Co concentration. Superconductivity emerges for Co concentrations above $x \sim 0.025$, and appears to coexist with the broken symmet…
