We report low-temperature specific heat studies on single-crystalline ternary-iron silicide superconductor Lu$_{2}$Fe$_{3}$Si$_{5}$ with$T_c$ = 6.1 K down to $\sim T_c/20$. We confirm a reduced normalized jump in specific heat at $T_c$, and find that the specific heat divided by temperature $C/T$ shows sudden drop at $\sim T_c/5$ and goes to zero with further decreasing temperature. These results indicate the presence of two distinct superconducting gaps in Lu$_{2}$Fe$_{3}$Si$_{5}$, similar to a typical two-gap superconductor MgB$_{2}$. We also report Hall coefficients, band structure calculation, and the anisotropy of upper critical fields for Lu$_{2}$Fe$_{3}$Si$_{5}$, which support the anisotropic multiband nature and reinforce the existence of two superconducting gaps in Lu$_{2}$Fe$_{3}$Si$_{5}$.
The electronic band structures of the new superconducting (with T_c up to 7.7K) ternary silicides M(A_{0.5}Si_{0.5})_2 (M= Ca, Sr, Ba; A= Al, Ga) in the AlB_2-type structure have been investigated using the full-potential LMTO method. The calculations showed that the trend in transition temperatures doesn't follow the changes in the density d-states at the Fermi level and probably is associated with phonon-mode frequencies.
Ternary silicides MI(MII0.5, Si0.5)2 (MI=Sr and Ba, MII=Al and Ga) were prepared by Ar arc melting. Powder X-ray diffraction indicates that they have the AlB2-type structure, in which Si and MII atoms are arranged in honeycomb layers and MI atoms are intercalated between them. Electrical resistivity and dc magnetization measurements revealed that Sr(Al0.5, Si0.5)2 is superconductive, with a critical temperature for superconductivity (TC) of 4.2 K, while Ba(Al0.5, Si0.5)2 is not at temperatures ranging above 2.0 K. Sr(Ga0.5, Si0.5)2 and Ba(Ga0.5, Si0.5)2 are also superconductors, with TCs of 5.…
Superconducting properties of the polycrystalline Zr2Ru3Si4 were investigated by the electrical resistivity, magnetization and specific heat. By these measurements, bulk superconductivity with transition temperature Tc = 5.5 K was confirmed. Moreover, Zr2Ru3Si4 was found to be a type-II and intermediate-coupling superconductor. Interestingly, the electronic specific heat shows a deviation from a one-gap s-wave model and Hc2(T) shows unusual positive curvature in the vicinity of Tc. The first principle's calculation shows the existence of plural anisotropic Fermi surfaces. These results suggest…
We report detailed studies of the upper critical field and low-temperature specific heat in the two-gap superconductor Lu$_{2}$Fe$_{3}$Si$_{5}$. The anisotropy of the upper critical field suggests that the active band is quasi-one-dimensional. Low-temperature specific heat in magnetic fields reveals that the virtual $H_{c2}$ in the passive band is almost isotropic. These results strongly indicate that the two bands have two different anisotropies, similar to the typical two-gap superconductor MgB$_{2}$, and their interplay may be essential to the two-gap superconductivity in Lu$_{2}$Fe$_{3}$Si…
We report the discovery of superconductivity at Tc = 3.7 K in the new ternary lithium silicide Li2IrSi3. The crystal structure of Li2IrSi3 consists of IrSi6 antiprisms connected by Si triangles, giving rise to a three dimensional framework of covalent Si-Si and Si-Ir bonds. Electronic specific-heat in superconducting phase suggests that Li2IrSi3 is a BCS weak-coupling superconductor.
The electronic structures of R2Fe3Si5 (where R = Lu, Tm, Er, Tb, Yb) intermetallics have been calculated from first principles in local-spin density (LSDA) and LSDA + U approaches. The majority of rare-earth iron silicides, except for the heavy-fermion Yb-based compound, exhibit almost equal values of density of states at the Fermi level (EF) as well as very similar Fermi surface topology. The electronic structure around EF in the 235-type Fe-based compounds is completely dominated by the Fe 3d states. Thus the different superconducting properties of some members of the R2Fe3Si5 family are rat…
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 report the synthesis and characterization of the novel silicide LaFeSiH displaying superconductivity with onset at 11 K. We find that this pnictogen-free compound is isostructural to LaFeAsO, with a similar low-temperature tetragonal to orthorhombic distortion. Using density functional theory we show that this system is also a multiband metal in which the orthorhombic distortion is likely related to single-stripe antiferromagnetic order. Electrical resistivity and magnetic susceptibility measurements reveal that these features occur side-by-side with superconductivity, which is suppressed b…
We address the ferromagnetic tendencies detrimental for superconductivity that are related to the substitution of the pnictogen As atom with Ge or Si, together with additional substitutions in the spacer layers in 122 and 1111 Fe-based superconductors. Intermediate compounds in which these substitutions are realized individually are studied within density functional theory. We thus single out the control of spacer ions as an effective way to handle such a ferromagnetism, and we also show that it is suppressed in YFe$_2$Ge$_2$ under pressure ---which then can be expected to enhance its supercon…
We report the synthesis, crystal structure, superconductivity and physical property characterizations of the ternary equiatomic compound ScRuSi. Polycrystalline samples of ScRuSi were prepared by an arc-melting method. The as-prepared samples were identified as the orthorhombic Co2P-type o-ScRuSi by the powder X-ray diffraction analysis. Electrical resistivity measurement shows o-ScRuSi to be a metal which superconducts below a Tc of 3.1 K, and the upper critical field μ0Hc2(0) is estimated to be 0.87 T. The magnetization and specific heat measurements confirm the bulk type-II superconductivit…
We studied effect of non-magnetic and magnetic impurities on superconductivity in Lu$_2$Fe$_3$Si$_5$ by small amount substitution of the Lu site, which investigated structural, magnetic, and electrical properties of non-magnetic (Lu$_{1-x}$Sc$_x$)$_2$Fe$_3$Si$_5$, (Lu$_{1-x}$Y$_x$)$_2$Fe$_3$Si$_5$, and magnetic (Lu$_{1-x}$Dy$_x$)$_2$Fe$_3$Si$_5$. The rapid depression of $T_c$ by non-magnetic impurities in accordance with the increase of residual resistivity reveals the strong pair breaking dominated by disorder. We provide compelling evidence for the sign reversal of the superconducting order …
With the advent of Fe-As based superconductivity it has become important to study how superconductivity manifests itself in details of 57Fe Mossbauer spectroscopy of conventional, Fe - bearing superconductors. To this end, the iron-based superconductor Lu2Fe3Si5 has been studied by 57Fe Mossbauer spectroscopy over the temperature range from 4.4 K to room temperature with particular attention to the region close to the superconducting transition temperature (Tc = 6.1 K). Consistent with the two crystallographic sites for Fe in this structure, the observed spectra appear to have a pattern consis…
Resistivity r(T), Hall coefficient RH(T), superconducting temperature Tc, and the slope of the upper critical field -dHc2/dT were studied in poly- and single-crystalline samples of the Fe-based superconductor Lu2Fe3Si5 irradiated by fast neutrons. Atomic disordering induced by the neutron irradiation leads to a fast suppression of Tc similarly to the case of doping of Lu2Fe3Si5 with magnetic (Dy) and non-magnetic (Sc, Y) impurities. The same effect was observed in a novel FeAs-based superconductor La(O-F)FeAs after irradiation. Such behavior is accounted for by strong pair breaking that is tra…
We examine superconductivity in the mesoscopically mixed antiferromagnetic(AF) and superconducting (SC) phases of ternary iron selenides K$_{y}$Fe$_{2-x}$Se$_{2}$. It is shown that the interlayer hopping and AF order are key factors to determine $T_{c}$ of the SC phase. In general, the hopping will produce deformed Fermi surfaces (FS's) that tend to suppress superconductivity. However, contrary to the common expectation, we find that larger AF order actually results in larger SC order, which explains the observed relatively high $T_{c}$ in these phases. Furthermore our results indicate that by…
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…
Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital method within the density functional theory. The investigations were focused particularly on the band structures and Fermi surfaces, existing in four bands and containing rather three-dimensional electronlike and holelike sheets. They support an idea of unconventional multi-band superconductivity in these ternaries, proposed earlier by other authors for Lu2Fe…
Very recently (November, 2010, PRB, 82, 180520R), the first ThCr2Si2-type ternary superconductor K0.8Fe2Se2 with enhanced TC ~ 31 K has been discovered. This finding has stimulated much activity in search for related materials and triggered intense studies of their properties. Indeed, very soon superconductivity (TC ~ 28-32 K) was also found in the series of related ternary systems (so-called 122 phases) such as CsxFe2-ySe2, RbxFe2-ySe2, (TlK)xFeySe2, (TlRb)xFeySe2 etc., which formed a new group of superconducting iron-based materials without toxic As. In this paper the recent progress in synt…
We report 75As-NMR measurements of the ternary iron arsenide BaFe2As2. 75As-NMR spectra clearly revealed that magnetic transition occurs at around 131 K in our samples, which corresponds to the emergence of spin density wave. Temperature dependence of the internal magnetic field suggests that the transition is likely of the first order. The critical-slowing-down phenomenon in the spin-lattice relaxation rate 1/T1 is not pronounced in this material.
The ternary iron arsenide BaFe2As2 with the tetragonal ThCr2Si2-type structure exhibits a spin density wave (SDW) anomaly at 140 K, very similar to LaFeAsO, the parent compound of the iron arsenide superconductors. BaFe2As2 is a poor Pauli-paramagnetic metal and undergoes a structural and magnetic phase transition at 140 K, accompanied by strong anomalies in the specific heat, electrical resistance and magnetic susceptibility. In the course of this transition, the space group symmetry changes from tetragonal (I4/mmm) to orthorhombic (Fmmm). 57Fe Moessbauer spectroscopy experiments show a singl…
We report the results of electrical and magnetic properties on two new compounds, K0.8Fe1.7S2 and K0.8Fe1.7SeS, both having similar structures to newly discovered superconducting K0.8Fe1.7Se2. K0.8Fe1.7S2 exhibits a semiconductor-like electrical property and undergoes an anti-ferromagnetic transition at about 260 K. Upon replacing half of S with Se, K0.8Fe1.7SSe becomes a superconductor at 25 K, implying the superconductivity evolves from a Mott AFM state in Fe-Se based superconductors.
By the first-principles electronic structure calculations, we find that the ground state of ternary iron selenides AFe$_2$Se$_2$ (A=K, Cs, or Tl) is in a bi-collinear antiferromagnetic order, in which the Fe local moments ($\sim2.8μ_B$) align ferromagnetically along a diagonal direction and antiferromagnetically along the other diagonal direction on the Fe-Fe square lattice. This bi-collinear antiferromagnetic order results from the interplay among the nearest, the next nearest, and the next next nearest neighbor superexchange interactions, mediated by Se $4p$-orbitals.
We have studied the pressure effect on electronic structures and magnetic orders of ternary iron selenide K$_{0.8}$Fe$_{1.6}$Se$_2$ by the first-principles electronic structure calculations. At low pressure, the compound is in the blocked checkerboard antiferromagnetic (AFM) semiconducting phase, as observed by the neutron scatting measurements. Applying pressure induces two phase transitions, first from the blocked checkerboard AFM semiconducting phase to a collinear AFM metallic phase around 12 GPa, and then to a non-magnetic metallic phase around 25 GPa, respectively. Our results help to cl…
We have studied the electronic and magnetic structures of the ternary iron arsenides AFe$_2$As$_2$ (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear antiferromagnetic order, resulting from the interplay between the nearest and the next-nearest neighbor superexchange antiferromagnetic interactions bridged by As $4p$ orbitals. The correction from the spin-orbit interaction to the band structure is small. The pressure can reduce dramatically the magnetic moment and diminish the collinear antiferromagnetic order. Based…
We report a de Haas-van Alphen effect study of the Fermi surface of CaFe2P2 using low temperature torque magnetometry up to 45 T. This system is a close structural analogue of the collapsed tetragonal non-magnetic phase of CaFe2As2. We find the Fermi surface of CaFe2P2 to differ from other related ternary phosphides in that its topology is highly dispersive in the c-axis, being three-dimensional in character and with identical mass enhancement on both electron and hole pockets (~1.5). The dramatic change in topology of the Fermi surface suggests that in a state with reduced (c/a) ratio, when b…
The structural and magnetic phase transitions of the ternary iron arsenides SrFe2As2 and EuFe2As2 were studied by temperature-dependent x-ray powder diffraction and 57-Fe Moessbauer spectroscopy. Both compounds crystallize in the tetragonal ThCr2Si2-type structure at room temperature and exhibit displacive structural transitions at 203 K (SrFe2As2) or 190 K (EuFe2As2) to orthorhombic lattice symmetry in agreement with the group-subgroup relationship between I4/mmm and Fmmm. 57-Fe Moessbauer spectroscopy experiments with SrFe2 As2 show full hyperfine field splitting below the phase transition t…
By the first-principles electronic structure calculations, we find that the ground state of the Fe-vacancies ordered TlFe$_{1.5}$Se$_2$ is a quasi-two-dimensional collinear antiferromagnetic semiconductor with an energy gap of 94 meV, in agreement with experimental measurements. This antiferromagnetic order is driven by the Se-bridged antiferromagnetic superexchange interactions between Fe moments. Similarly, we find that crystals AFe$_{1.5}$Se$_2$ (A=K, Rb, or Cs) are also antiferromagnetic semiconductors but with a zero-gap semiconducting state or semimetallic state nearly degenerated with t…
EuFe2As2 is a member of the ternary iron arsenide family. Similar to BaFe2As2 and SrFe2As2, EuFe2As2 exhibits a clear anomaly in resistivity near 200 K. It suggests that EuFe2As2 is another promising parent compound in which superconductivity may be realized by appropriate doping. Here we report the discovery of superconductivity in Eu0.7Na0.3Fe2As2 by partial substitution of the europium site with sodium. ThCr2Si2 tetragonal structure, as expected for EuFe2As2, is formed as the main phase for the composition Eu0.7Na0.3Fe2As2. Resistivity measurement reveals a transition temperature as high as…
By the first-principles electronic structure calculations, we find that energetically the most favorable cleaved $A$Fe$_2$As$_2$(001) surface ($A$=Ba, Sr, or Ca) is $A$-terminated with a $(\sqrt{2}\times \sqrt{2})R45^{\circ}$ or $(1\times 2)$ order. The $(1\times 2)$ ordered structure yields a $(1\times 2)$ dimerized STM image, in agreement with the experimental observation. The $A$ atoms are found to diffuse on the surface with a small energy barrier so that the cleaving process may destroy the $A$ atoms ordering. At the very low temperatures this may result in an As-terminated surface with t…
We have studied electronic and magnetic structures of K$_{0.8+x}$Fe$_{1.6}$Se$_2$ by performing the first-principles electronic structure calculations. The ground state of the Fe-vacancies ordered K$_{0.8}$Fe$_{1.6}$Se$_2$ is found to be a quasi-two-dimensional blocked checkerboard antiferromagnetic (AFM) semiconductor with an energy gap of 594 meV and a large ordering magnetic moment of 3.37 $μ_B$ for each Fe atom, in excellent agreement with the neutron scattering measurement. The underlying mechanism is the chemical-bonding-driven tetramer lattice distortion. K$_{0.8+x}$Fe$_{1.6}$Se$_2$ wit…
We report density functional calculations of electronic structure and magnetic properties of ternary iron chalcogenide TlFe$_{2}$Se$_{2}$, which occurs in the ThCr$_{2}$Si$_{2}$ structure and discuss the results in relation to the iron-based superconductors. The ground state is antiferromagnetic with checkerboard order and Fe moment $\sim$ 1.90 $μ$B. There is strong magnetoelastic coupling similar to the Fe-based superconductors, reflected in a sensitivity of the Se position to magnetism. Tl is monovalent in this compound, providing heavy electron-doping of 0.5 additional carriers per Fe relat…
Centimeter sized platelet single crystals of KFe2As2 were grown using a self-flux method. An encapsulation technique using commercial stainless steel container allowed the stable crystal growth lasting for more than 2 weeks. Ternary K-Fe-As systems with various starting compositions were examined to determine the optimal growth conditions. Employment of KAs flux led to the growth of large single crystals with the typical size of as large as 15 mm x 10 mm x 0.4 mm. The grown crystals exhibit sharp superconducting transition at 3.4 K with the transition width 0.2 K, as well as the very large res…
We investigated the evolution of the temperature-composition phase diagram of Fe$_{1+y}$Te upon Se substitution. In particular, the effect of Se substitution on the two-step, coupled magneto-structural transition in Fe$_{1+y}$Te single crystals is investigated. To this end, the nominal Fe excess was kept at $y$ = 0.12. For low Se concentrations, the two magneto-structural transitions displayed a tendency to merge. In spite of the high Fe-content, superconductivity emerges for Se concentrations, $x \geq$ 0.1. We present a temperature-composition phase diagram to demonstrate the interplay of str…
The ternary iron arsenide BaFe2As2 becomes superconducting by hole doping, which was achieved by partial substitution of the barium site with potassium. We have discovered bulk superconductivity up to Tc = 38 K in (Ba1-xKx)Fe2As2 with x = 0.4. The parent compound BaFe2As2 as well as KFe2As2 both crystallize in the tetragonal ThCr2Si2-type structure, which consists of (FeAs)- iron arsenide layers separated by barium or potassium ions. BaFe2As2 is a poor metal and exhibits a SDW anomaly at 140 K. By substituting Ba2+ for K+ ions we have introduced holes in the (FeAs)- layers, which suppress the …
Recent discovery of superconducting (SC) ternary iron selenides has block antiferromagentic (AFM) long range order. Many experiments show possible mesoscopic phase separation of the superconductivity and antiferromagnetism, while the neutron experiment reveals a sizable suppression of magnetic moment due to the superconductivity indicating a possible phase coexistence. Here we propose that the observed suppression of the magnetic moment may be explained due to the proximity effect within a phase separation scenario. We use a two-orbital model to study the proximity effect on a layer of block A…
Unconventional superconductivity has recently been discovered in the first iron-based superconducting silicide LaFeSiH. By using the complementary techniques of muon spin rotation, tunneling diode oscillator and density functional theory, we investigate the magnetic penetration depth and thereby the superconducting gap of this novel high-temperature superconductor. We find that the magnetic penetration depth displays a sub-$T^2$ behavior in the low-temperature regime below $T_c/3$, which evidences a nodal structure of the gap (or a gap with very deep minima). Even if the topology of the comput…
We report the 77Se NMR Knight shift and spin-lattice relaxation studies on the superconducting state of the ternary iron selenide K0.8Fe2-xSe2 with Tc~30 K. Just below Tc, the Knight shift 77Kn shows an immediate drop, indicating a singlet pairing. The spin-lattice relaxation rate 1/77T1 decreases rapidly in the temperature range from TC to Tc/2, which can be fit with an isotropic gap of Δ~3.8\pm 0.5 k_BTc. The Hebel-Slichter coherence peak is not observed. These data give bulk evidence for a strongly coupled superconductivity with isotropic gaps in K0.8Fe2-xSe2, which is similar to other iron…
In contrast to SrFe2As2, where only the iron possesses a magnetic moment, in EuFe2As2 an additional large, local magnetic moment is carried by Eu2+. Like SrFe2As2, EuFe2As2 exhibits a spin-density wave transition at high temperatures, but in addition the magnetic moments of the Eu2+ order at around 20 K. The interplay of pressure-induced superconductivity and the Eu2+ order leads to a behavior which is reminiscent of re-entrant superconductivity as it was observed, for example, in the ternary Chevrel phases or in the rare-earth nickel borocarbides. Here, we study the delicate interplay of the …
Ternary iron phosphide EuFe$_2$P$_2$ with ThCr$_2$Si$_2$-type structure has been systematically studied by the measurements of crystal structure, magnetization, Mössbauer effect, transport properties and specific heat. The structural refinement result confirms no direct P-P covalent bonding. The Mössbauer spectra indicate no magnetic moment for the Fe atoms and, that the Eu ions are divalent in the whole temperatures, carrying local moments of $S$=7/2. The Eu$^{2+}$ spins order ferromagnetically at $T_C$=29.5 K, followed by a possible helimagnetic ordering below $T_{HM}$=26 K, where the Eu$^{2…
Ternary iron arsenide EuFe$_2$As$_2$ with ThCr$_2$Si$_2$-type structure has been studied by magnetic susceptibility, resistivity, thermopower, Hall and specific heat measurements. The compound undergoes two magnetic phase transitions at about 200 K and 20 K, respectively. The former was found to be accompanied with a slight drop in magnetic susceptibility (after subtracting the Curie-Weiss paramagnetic contribution), a rapid decrease in resistivity, a large jump in thermopower and a sharp peak in specific heat with decreasing temperature, all of which point to a spin-density-wave-like antiferr…
