The detailed temperature dependence of the infrared-active mode in Fe$_{1.03}$Te ($T_N\simeq 68$ K) and Fe$_{1.13}$Te ($T_N\simeq 56$ K) has been examined, and the position, width, strength, and asymmetry parameter determined using an asymmetric Fano profile superimposed on an electronic background. In both materials the frequency of the mode increases as the temperature is reduced; however, there is also a slight asymmetry in the line shape, indicating that the mode is coupled to either spin or charge excitations. Below $T_N$ there is an anomalous decrease in frequency and the mode shows little temperature dependence, at the same time becoming more symmetric, suggesting a reduction in spin- or electron-phonon coupling. The frequency of the infrared-active mode and the magnitude of the shift below $T_N$ are predicted reasonably well by first-principles calculations; however, the predicted splitting of the mode is not observed. In superconducting FeTe$_{0.55}$Se$_{0.45}$ ($T_c\simeq 14$ K) the infrared-active $E_u$ mode displays asymmetric line shape at all temperatures, which is most pronounced between 100 - 200 K, indicating the presence of either spin- or electron-phonon coupling, which may be a necessary prerequisite for superconductivity in this class of materials.
We systematically investigated the anisotropic in-plane resistivity of the iron telluride including three kinds of impurity atoms: excess Fe, Se substituted for Te, and Cu substituted for Fe. Sizable resistivity anisotropy was found in the magneto-structurally ordered phase whereas the sign is opposite ($ρ_a$ $>$ $ρ_b$, where the $b$-axis parameter is shorter than the $a$-axis one) to that observed in the transition-metal doped iron arsenides ($ρ_a$ $<$ $ρ_b$). On the other hand, our results demonstrate that the magnitude of the resistivity anisotropy in the iron tellurides is correlated with …
Iron telluride doped lightly with selenium is known to undergo a first order magneto-structural transition before turning superconducting at higher doping. We study the effects of magneto-elastic couplings on this transition using symmetry considerations. We find that the magnetic order parameters are coupled to the uniform monoclinic strain of the unit cell with one iron per cell, as well as to the phonons at high symmetry points of the Brillouin zone. In the magnetic phase the former gives rise to monoclinic distortion while the latter induces dimerization of the ferromagnetic iron chains du…
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…
Control of emergent magnetic orders in correlated electron materials promises new opportunities for applications in spintronics. For their technological exploitation, it is important to understand the role of surfaces and interfaces to other materials and their impact on the emergent magnetic orders. Here, we demonstrate for iron telluride, the nonsuperconducting parent compound of the iron chalcogenide superconductors, determination and manipulation of the surface magnetic structure by low-temperature spin-polarized scanning tunneling microscopy. Iron telluride exhibits a complex structural a…
Iron telluride FeTe is known to display bicollinear magnetic order at low temperatures together with a monoclinic lattice distortion. Because the bicollinear order can involve two different wavevectors $(π/2,π/2)$ and $(π/2,-π/2)$, symmetry considerations allow for the possible stabilization of a nematic state with short-range bicollinear order coupled to monoclinic lattice distortions at a $T_S$ higher than the temperature $T_N$ where long-range bicollinear order fully develops. As a concrete example, the three-orbitals spin-fermion model for iron telluride is studied with an additional coupl…
Since the discovery of pressure-induced superconductivity in the two-leg ladder system BaFe$_2X_3$ ($X$=S, Se), with the 3$d$ iron electronic density $n = 6$, the quasi-one-dimensional iron-based ladders have attracted considerable attention. Here, we use Density Functional Theory (DFT) to predict that the novel $n = 6$ iron ladder BaFe$_2$Te$_3$ could be stable with a similar crystal structure as BaFe$_2$Se$_3$. Our results also indicate that BaFe$_2$Te$_3$ will display the complex 2$\times$2 Block-type magnetic order. Due to the magnetic striction effects of this Block order, BaFe$_2$Te$_3$ …
The recent discovery of superconductivity at high pressure in the two-leg ladder compounds BaFe$_2X_3$ ($X$=S, Se) started the novel field of quasi-one-dimensional iron-based superconductors. In this publication, we use Density Functional Theory (DFT) to predict that the previously barely explored ladder compound RbFe$_2$Te$_3$ should be magnetic with a CX-type arrangement involving ferromagnetic rungs and antiferromagnetic legs, at the realistic density of $n=5.5$ electrons per iron. The magnetic state similarity with BaFe$_2$S$_3$ suggests that RbFe$_2$Te$_3$ could also become superconductin…
Fe$_{1+y}$Te with $y \lesssim 0.05$ exhibits a first-order phase transition on cooling to a state with a lowered structural symmetry, bicollinear antiferromagnetic order, and metallic conductivity, $dρ/dT > 0$. Here, we study samples with $y = 0.09(1)$, where the frustration effects of the interstitial Fe decouple different orders, leading to a sequence of transitions. While the lattice distortion is closely followed by \emph{incommensurate} magnetic order, the development of \emph{bicollinear} order and metallic electronic coherence is uniquely associated with a separate hysteretic first-orde…
Highly energetic magnetic fluctuations, discovered in high-temperature superconductors (HTSC) by inelastic neutron scattering (INS), are now widely believed to be vital for the superconductivity. In two competing scenarios, they either originate from local atomic spins, or are a property of cooperative spin-density-wave (SDW) behavior of conduction electrons. Both assume clear partition into localized electrons, giving rise to local spins, and itinerant ones, occupying well-defined, rigid conduction bands. Here, by performing an INS study of spin dynamics in iron telluride, a parent material o…
We investigate the thermoelectric properties of PbTe doped with a small concentration $x$ of Tl impurities acting as acceptors and described by Anderson impurities with negative on-site (effective) interaction. The resulting charge Kondo effect naturally accounts for a number of the low temperature anomalies in this system, including the unusual doping dependence of the carrier concentration, the Fermi level pinning and the self-compensation effect. The Kondo anomalies in the low temperature resistivity at temperatures $T\leq 10\, {\rm K}$ and the $x$-dependence of the residual resistivity are…
A unified theory for the cuprates, iron-based and similar superconducting systems: non-Fermi-liquid to Fermi-liquid crossover, low-energy and waterfall anomalies
We discuss the influence of momentum-dependent correlations on the superconducting gap structure in iron-based superconductors. Within the weak coupling approach including self-energy effects at the one-loop spin-fluctuation level, we construct a dimensionless pairing strength functional which includes the effects of quasiparticle renormalization. The stationary solution of this equation determines the gap function at $T_c$. The resulting equations represent the simplest generalization of spin fluctuation pairing theory to include the effects of an anisotropic quasiparticle weight. We obtain g…
We perform realistic first-principles calculations of iron chalcogenides and ruthenate based materials to identify experimental signatures of Hund's coupling induced correlations in these systems. We find that FeTe and K$_x$Fe$_{2-y}$Se$_2$ display unusual orbital dependent fractional powerlaw behavior in their quasiparticle self energy and optical conductivity, a phenomena first identified in SrRuO$_3$. Strong incoherence in the paramagnetic state of these materials results in electronic states hidden to angle-resolved photoemission spectroscopy which reemerge at low temperatures. We identify…
Evolution of Fermi surface (FS) states of NdFeAs$_{1-x}$P$_x$O$_{0.9}$F$_{0.1}$ single crystals with As/P substitution has been investigated. The critical temperature $T_{\rm c}$ and the power law exponent ($n$) of temperature-dependent resistivity ($ρ(T) = ρ_0 + AT^n$) show a clear correlation above $x=$0.2, suggesting that $T_{\rm c}$ is enhanced with increasing bosonic fluctuation in the same type of FS state. Around $x=$0.2, all the transport properties show anomalies, indicating that $x$$\sim$0.2 is the critical composition of drastic FS change. The angle resolved photoemission spectrosco…
We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic systems for phonon dispersion and phonon density of states. We show that Density Functional Theory (DFT)+ embedded Dynamical Mean-Field Theory (eDMFT) functional approach, which truly captures the fluctuating local moments, largely eliminates the deficiency of DFT for description of lattice dynamics in correlated metallic systems, and predicts phonon dispersion and phonon density of states in very good agreement with …
We performed optical studies on CaFeAsF single crystals, a parent compound of the 1111-type iron-based superconductors that undergoes a structural phase transition from tetragonal to orthorhombic at $T_s$ = 121 K and a magnetic one to a spin density wave (SDW) state at $T_N$ = 110 K. In the low temperature optical conductivity spectrum, after the subtraction of a narrow Drude peak, we observe a pronounced singularity around 300 cm$^{-1}$ that separates two regions of quasilinear conductivity. We outline that these characteristic absorption features are signatures of Dirac fermions, similar to …
Polarized Raman-scattering spectra of superconducting, single-crystalline FeSe evidence pronounced phonon anomalies with temperature reduction. A large 6.5% hardening of the B_1g(Fe) phonon mode is attributed to the suppression of local fluctuations of the iron spin state with the gradual decrease of the iron paramagnetic moment. The ab-initio lattice dynamic calculations support this conclusion. The enhancement of the low-frequency spectral weight above the structural phase transition temperature T_s and its change below T_s is discussed in relation with the opening of an energy gap between l…
The spin crossover of iron in Fe$^{3+}$-bearing bridgmanite, the most abundant mineral of the Earth's lower mantle, is by now a well-established phenomenon, though several aspects of this crossover remain unclear. Here we investigate effects of disorder, iron concentration, and temperature on this crossover using ab initio LDA + U$_{sc}$ calculations. The effect of concentration and disorder are addressed using complete statistical samplings of coupled substituted configurations in super-cells containing up to 80 atoms. Vibrational/thermal effects on the crossover are addressed within the quas…
We report \textit{ab initio} (LDA + U$_{sc}$) calculations of thermoelastic properties of ferric iron (Fe$^{3+}$)- and aluminum (Al)-bearing bridgmanite (MgSiO$_3$ perovskite), the main Earth forming phase, at relevant pressure and temperature conditions and compositions. Three coupled substitutions, namely, [Al]$_{Mg}$-[Al]$_{Si}$, [Fe$^{3+}$]$_{Mg}$-[Fe$^{3+}$]$_{Si}$, and [Fe$^{3+}$]$_{Mg}$-[Al]$_{Si}$ have been investigated. Aggregate elastic moduli and sound velocities are successfully compared with limited experimental data available. In the case of the [Fe$^{3+}$]$_{Mg}$-[Fe$^{3+}$]$_{S…
In the quest to realize a quantum spin liquid (QSL), magnetic long-range order is hardly welcome. Yet it can offer deep insights into a complex world of strong correlations and fluctuations. Much hope was placed in the cubic pyrochlore Yb$_2$Ti$_2$O$_7$ as a putative U(1) QSL but a new class of ultra-pure single crystals make it abundantly clear the stoichiometric compound is a ferromagnet. Here we present a detailed experimental and theoretical study of the corresponding field-temperature phase diagram. We find it to be richly anisotropic with a critical endpoint for $\vec{B}\,\parallel\,\lan…
