The crystal structure of SmFeAsO has been investigated by means of Rietveld refinement of high resolution synchrotron powder diffraction data collected at 300 K and 100 K. The compound crystallizes in the tetragonal P4/nmm space group at 300 K and in the orthorhombic Cmma space group at 100 K; attempts to refine the low temperature data in the monoclinic P112/n space group diverged. On the basis of both resistive and magnetic analyses the tetragonal to orthorhombic phase transition can be located at T about 140 K.
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.
A study of the tetragonal to orthorhombic phase transition of GdFeAsO is presented. Planes of the reciprocal space were reconstructed form single-crystal synchrotron X-ray diffraction data. By cooling below the structural transition temperature splitting of the Bragg reflections was observed corresponding to four different twin domain orientations. A model was developed to quantify the distortion of the lattice from the position of the splitted reflections relative to each other. Constrained 2D-Cauchy fits of several splitted reflections provided positions of the reflections. The influence of …
The fluorine-doped rare-earth iron oxyarsenides, REFeAsO1-xFx (RE =rare earth) have recently emerged as a new family of high-temperature superconductors with transition temperatures (Tc) as high as 55 K (refs 1-4). Early work has provided compelling evidence that the undoped parent materials exhibit spin-density-wave (SDW) antiferromagnetic order and undergo a structural phase transition from tetragonal to orthorhombic crystal symmetry upon cooling.5 Both the magnetic and structural instabilities are suppressed upon doping with fluoride ions before the appearance of superconductivity.6,7 Here …
The structural properties of the SrFe2As2 and CaFe2As2 compounds have been extensively analyzed by transmission electron microscopy (TEM) from room temperature down to 20K. The experimental results demonstrate that the SrFe2As2 crystal, in consistence with previous x-ray data, has a tetragonal structure at room temperature and undergoes a tetragonal (T)-orthorhombic (O) phase transition at about 210K. Moreover, twinning lamella arising from T-O transition evidently appears in the orthorhombic phase. On the other hand, TEM observations of CaFe2As2 reveal the presence of a pseudo-periodic struct…
Superconducting single crystals of SmFeAsO$_{1-x}$ without fluorine doping were grown at a pressure of 3.3 GPa and a temperature of 1350-1450 $^\circ$C by using the self-flux method. Plate-like single crystals of a few-150 $μ$m in their lateral size were obtained. Single crystals showed the superconducting transition at about 53.5 K with a narrow transition width of 0.5 K. The synchrotron-irradiated x-ray diffractometry patterns and high-angle-annular-dark-field scanning transmission electron microscopy images point to the high quality of the crystals with a well-defined layered tetragonal str…
The nature of the tetragonal-to-orthorhombic structural transition at $T_s\approx90$ K in single crystalline FeSe is studied using shear-modulus, heat-capacity, magnetization and NMR measurements. The transition is shown to be accompanied by a large shear-modulus softening, which is practically identical to that of underdoped Ba(Fe,Co)$_2$As$_2$, suggesting very similar strength of the electron-lattice coupling. On the other hand, a spin-fluctuation contribution to the spin-lattice relaxation rate is only observed below $T_s$. This indicates that the structural, or "nematic", phase transition …
We have studied the structural and superconducting properties of tetragonal FeSe under pressures up to 26GPa using synchrotron radiation and diamond anvil cells. The bulk modulus of the tetragonal phase is 28.5(3)GPa, much smaller than the rest of Fe based superconductors. At 12GPa we observe a phase transition from the tetragonal to an orthorhombic symmetry. The high pressure orthorhombic phase has a higher Tc reaching 34K at 22GPa.
We report the temperature dependent x-ray powder diffraction of the FeAs-based superconductors in the range between 300 K and 95 K. In the case of NdOFeAs we have detected the structural phase transition from the tetragonal phase, with P4/nmm space group, to the orthorhombic phase,with Cmma space group, over a broad temperature range from 150 K to 120 K, centered at T0 137K. This transition is reduced, by about 30K, by the internal chemical pressure going from LaOFeAs to NdOFeAs. On the contrary the superconducting critical temperature increases from 27K to 51 K going from LaOFeAs to NdOFeAs d…
The Nd-doped cuprate La_{2-y-x}Nd_ySr_xCuO_4 displays a first-order phase transition at T_d (= 74 K for x=0.10, y = 0.60) to a low-temperature tetragonal (LTT) phase. A magnetic field H applied || the a-axis leads to an increase in T_d, whereas T_d is decreased when H || c. These effects show that magnetic ordering involving both Nd and Cu spins plays a key role in driving the LTO-LTT transition. Related anisotropic effects are observed in the uniform susceptibility and the in-plane magnetoresistance.
In this paper we explore the magnetic and orbital properties closely related to a tetragonal-orthorhombic structural phase transition in iron pnictides based on both two- and five-orbital Hubbard models. The electron-lattice coupling, which interplays with electronic interaction, is self-consistently treated. Our results reveal that the orbital polarization stabilizes the spin density wave (SDW) order in both tetragonal and orthorhombic phases. However, the ferro-orbital density wave (F-ODW) only occurs in the orthorhombic phase rather than in the tetragonal one. Magnetic moments of Fe are sma…
The fluorine-doped rare-earth iron oxypnictide series SmFeAsO$_{1-x}$F$_x$ (0 $\leq x \leq$ 0.10) was investigated with high resolution powder x-ray scattering. In agreement with previous studies, the parent compound SmFeAsO exhibits a tetragonal-to-orthorhombic structural distortion at T$\rm{_{S}}$~=~130~K which is rapidly suppressed by $x \simeq$ 0.10 deep within the superconducting dome. The change in unit cell symmetry is followed by a previously unreported magnetoelastic distortion at 120~K. The temperature dependence of the thermal expansion coefficient $α_{V}$ reveals a rich phase diagr…
We report temperature-dependent pair distribution function measurements of Sr$_{1-x}$Na$_{x}$Fe$_2$As$_2$, an iron-based superconductor system that contains a magnetic phase with reentrant tetragonal symmetry, known as the magnetic $C_4$ phase. Quantitative refinements indicate that the instantaneous local structure in the $C_4$ phase is comprised of fluctuating orthorhombic regions with a length scale of $\sim$2 nm, despite the tetragonal symmetry of the average static structure. Additionally, local orthorhombic fluctuations exist on a similar length scale at temperatures well into the parama…
SrFe2As2 is the end-member for a series of iron-pnictide superconductors and has a tetragonal-to-orthorhombic phase transition near 200 K. Previous macroscopic measurements to determine the nature of the transition gave seemingly inconsistent results so we use electron microscopy to monitor the local order parameter showing that the transformation is first order and that the orthorhombic phase grows as needle domains. This suggests the transition occurs via the passage of transformation dislocations, explaining the apparent inconsistencies. This mechanism may be common to similar transitions.
Low-temperature (22~K) irradiation with 2.5~MeV electrons was used to study the competition between stripe ${\rm C_2}$ and tetragonal ${\rm C_4}$ antiferromagnetic phases which exist in a narrow doping range around $x=$0.25 in hole-doped Ba$_{1-x}$K$_x$Fe$_2$As$_2$. In nearby compositions outside of this range, at $x=$0.22 and $x=$0.19, the temperatures of both the concomitant orthorhombic/stripe antiferromagnetic transition $T_{\rm C2}$ and the superconducting transition $T_{\rm c}$ are monotonically suppressed by added disorder at similar rates of about 0.1~K/$μΩ$cm, as revealed through usin…
The mechanism of superconductivity in pnictides is discussed through direct doping in superconducting FeAs and also in charge reservoir REO layers. The un-doped SmFeAsO is charge neutral SDW (Spin Density Wave) compound with magnetic ordering below 150 K. The Superconducting FeAs layers are doped with Co and Ni at Fe site, whereas REO layers are doped with F at O site. The electron doping in SmFeAsO through Co results in superconductivity with transition temperature (Tc) maximum up to 15 K, whereas F doping results in Tc upto 47 K in SmFeAsO. All these REFe/Co/NiAsO/F compounds are iso-structu…
Synchrotron x-ray diffraction experiments were performed on BaFe$_2$As$_2$ and Sr(Fe$_{1-x}$Co$_{x}$)$_2$As$_2$ single crystals as a function of temperature and applied magnetic field along the tetragonal $[1 \bar{1} 0]$ direction, complemented by electrical resistivity and specific heat experiments. For a BaFe$_2$As$_2$ crystal with spin-density-wave antiferromagnetic ordering temperature $T_{AF}=132.5$ K and onset of the orthorhombic phase at $T_{o}=137$ K, the magnetic field favors the growth of tetragonal domains that compete with orthorhombic ones for $T \gtrsim T_{AF}$. For a Sr(Fe$_{1-x…
$^{75}$As and $^{139}$La NMR results of LaFeAs(O$_{1-x}$F$_x$) ($x$=0, 0.025, and 0.04) were reported. Upon F-doping, the tetragonal-to-orthorhombic structural phase transition temperature $T_S$, antiferromagnetic transition temperature $T_N$ and internal magnetic field $μ_0H_{\rm int}$ are gradually reduced for $x<0.04$. However, at $x=0.04$, $T_N$ is abruptly suppressed to be 30 K along with a tiny $μ_0H_{\rm int}$, which is distinct from the continuous disappearance of the ordered phases in the Ba122 systems of Ba(Fe,Co)$_2$As$_2$ and BaFe$_2$(As,P)$_2$. The anisotropy of the spin-lattice r…
Understanding the interplay between nematicity, magnetism and superconductivity is pivotal for elucidating the physics of iron-based superconductors. Here we use neutron scattering to probe magnetic and nematic orders throughout the phase diagram of NaFe$_{1-x}$Ni$_x$As, finding that while both static antiferromagnetic and nematic orders compete with superconductivity, the onset temperatures for these two orders remain well-separated approaching the putative quantum critical points. We uncover local orthorhombic distortions that persist well above the tetragonal-to-orthorhombic structural tran…
We have found a remarkably large response of the transition temperature of CaFe2As2 single crystals grown out of excess FeAs to annealing / quenching temperature. Whereas crystals that are annealed at 400 C exhibit a first order phase transition from a high temperature tetragonal to a low temperature orthorhombic and antiferromagnetic state near 170 K, crystals that have been quenched from 960 C exhibit a transition from a high temperature tetragonal phase to a low temperature, non-magnetic, collapsed tetragonal phase below 100 K. By use of temperature dependent electrical resistivity, magneti…
Superconducting poly- and single-crystalline samples of Sm1-xThxFeAsO with partial substitution of Sm3+ by Th4+ were synthesized and grown under high pressure and their structural, magnetic and transport properties are studied. The superconducting Tc reaches values higher than 50 K. Bulk superconducting samples (x = 0.08, 0.15, 0.3) do not show any signs of a phase transition from tetragonal to orthorhombic crystal structure at low temperatures. With Th substitution the unit cell parameters a and c shrink and the fractional atomic coordinate of the As site zAs remains almost unchanged, while t…
We report systematic investigation of high pressure crystal structures and structural phase transition upto 46 GPa in CaFeAsF and 40 GPa in SrFeAsF at 40 K using powder synchrotron x-ray diffraction experiments and Rietveld analysis of the diffraction data. We find that CaFeAsF undergoes orthorhombic to monoclinic phase transition at Pc = 13.7 GPa while increasing pressure. SrFeAsF exhibits coexistence of orthorhombic and monoclinic phases over a large pressure range from 9 to 39 GPa. The coexistence of the two phases indicates that the transition is of first order in nature. Unlike in the 122…
We have studied structural phase transitions in high quality underdoped La$_{2-x}$Ba$_x$CuO$_4$ single crystals using high resolution x-ray scattering techniques. Critical properties associated with the continuous High Temperature Tetragonal (HTT, $I4/mmm$) to Middle Temperature Orthorhombic (MTO, $Cmca$) phase transition were investigated in single crystal samples with x=0.125, 0.095, and 0.08 and we find that all behavior is consistent with three dimensional XY criticality, as expected from theory. Power law behavior in the orthorhombic strain, 2(a-b)/(a+b), is observed over a remarkably wid…
We report synthesis, structure, electrical transport and heat capacity of SmFeAsO. The title compound is synthesized by one-step encapsulation of stoichiometric FeAs, Sm, and Sm2O3 in an evacuated (10-5 Torr) quartz tube by prolong (72 hours) annealing at 1100oC. The as synthesized compound is crystallized in tetragonal structure with P4/nmm space group having lattice parameters a = 3.93726(33) A and c = 8.49802(07) A. The resistance (R-T) measurements on the compound exhibited ground state spin-density-wave (SDW)-like metallic steps below 140 K. Heat capacity CP(T) measurements on the title c…
Tetragonal beta-FeSe obtained by hydrothermal reaction is not superconducting and transforms to a triclinic structure at 60 K unlike superconducting FeSe from solid state synthesis, which becomes orthorhombic at 90 K. In contrast, tetragonal iron sulphide FeS from hydrothermal synthesis is superconducting at 4.8 K but undergoes no structural transition. Our results suggest that the absence of superconductivity in hydrothermally synthesized FeSe may be associated to the low-temperature structure with zigzag chains of iron atoms, which is different from the known orthorhombic Cmme structure of s…
The microstructural evolution throughout the first order tetragonal to orthorhombic structural transition is analyzed by powder diffraction analysis for two different systems belonging to the class of compounds referred to as 1111 oxy-pnictides: (La1-yYy)FeAsO and SmFeAs(O1-xFx). Both systems are characterized by a similar behaviour: on cooling microstrain along the tetragonal hh0 direction takes place and increases as the temperature is decreased. Just above the structural transition microstrain reaches its maximum value and then is abruptly suppressed by symmetry breaking. No volume disconti…
We use neutron polarization analysis to study temperature dependence of the spin excitation anisotropy in BaFe$_2$As$_2$, which has a tetragonal-to-orthorhombic structural distortion at $T_s$ and antiferromagnetic (AF) phase transition at $T_N$ with ordered moments along the orthorhombic $a$-axis below $T_s\approx T_N\approx 136$ K. In the paramagnetic tetragonal state at 160 K, spin excitations are isotropic in spin space with $M_a=M_b=M_c$, where $M_a$, $M_b$, and $M_c$ are spin excitations polarized along the $a$, $b$, and $c$-axis directions of the orthorhombic lattice, respectively. On co…
We use polarized neutron scattering to demonstrate that in-plane spin excitations in electron doped superconducting BaFe1.904Ni0.096As2 (Tc=19.8 K) change from isotropic to anisotropic in the tetragonal phase well above the antiferromagnetic (AF) ordering and tetragonal-to-orthorhombic lattice distortion temperatures (Tn=Ts=33 K) without an uniaxial pressure. While the anisotropic spin excitations are not sensitive to the AF order and tetragonal-to-orthorhombic lattice distortion, superconductivity induces further anisotropy for spin excitations along the [1,1,0] and [1,-1,0] directions. These…
We use inelastic light scattering to study Sr$_{1-x}$Na$_x$Fe$_2$As$_2$ ($x\approx0.34$), which exhibits a robust tetragonal magnetic phase that restores the four-fold rotation symmetry inside the orthorhombic magnetic phase. With cooling, we observe splitting and recombination of an $E_g$ phonon peak upon entering the orthorhombic and tetragonal magnetic phases, respectively, consistent with the reentrant phase behavior. Our electronic Raman data reveal a pronounced feature that is clearly associated with the tetragonal magnetic phase, suggesting the opening of an electronic gap. No phonon ba…
We report the temperature dependent x-ray powder diffraction of the quaternary compound NdOFeAs (also called NdFeAsO) in the range between 300 K and 95 K. We have detected the structural phase transition from the tetragonal phase, with P4/nmm space group, to the orthorhombic or monoclinic phase, with Cmma or P112/a1 (or P2/c) space group, over a broad temperature range from 150 K to 120 K, centered at T0 ~137 K. Therefore the temperature of this structural phase transition is strongly reduced, by about ~30K, by increasing the internal chemical pressure going from LaOFeAs to NdOFeAs. In contras…
Observation of the Tetragonal-Orthorhombic transition in polycrystalline YBa$_2$Cu$_3$O$_{6+δ}$ samples during the oxidation process at constant temperature via thermogravimetry and differential thermometry analysis
We undertake a detailed high-resolution diffraction study of a novel plain band insulator, La$_2$MgO$_4$, which may be viewed as a structural surrogate system of the undoped end-member of the high-T$_c$ superconductors, La$_{2-x-y}$A$^{2+}_x$RE$^{3+}_y$CuO$_{4}$ (A = Ba, Sr, RE= Rare Earth). We find that La$_2$MgO$_4$ exhibits the infamous low-temperature orthorhombic (LTO) to low-temperature tetragonal (LTT) phase transition that has been linked to the suppression of superconductivity in a variety of underdoped cuprates, including the well known La$_{2-x}$Ba$_{x}$CuO$_4$ ($x=0.125$). Furtherm…
Magnetic interactions are generally believed to play a key role in mediating electron pairing for superconductivity in iron arsenides; yet their character is only partially understood. Experimentally, the antiferromagnetic (AF) transition is always preceded by or coincident with a tetragonal to orthorhombic structural distortion. Although it has been suggested that this lattice distortion is driven by an electronic nematic phase, where a spontaneously generated electronic liquid crystal state breaks the C4 rotational symmetry of the paramagnetic state, experimental evidence for electronic anis…
Combined neutron and x-ray diffraction experiments demonstrate the formation of a low-temperature minority tetragonal phase in Ba$_{0.76}$K$_{0.24}$Fe$_2$As$_2$ in addition to the majority magnetic, orthorhombic phase. A coincident enhancement in the magnetic ($\frac{1}{2}$ $\frac{1}{2}$ 1) peaks shows that this minority phase is of the same type that was observed in Ba$_{1-x}$Na$_x$Fe$_2$As$_2$ ($0.24 \leq x \leq 0.28$), in which the magnetic moments reorient along the $c$-axis. This is evidence that the tetragonal magnetic phase is a universal feature of the hole-doped iron-based superconduc…
Plate-like single crystals of SrFe2As2 as large as 3x3x0.5 mm3 have been grown out of Sn flux. The SrFe2As2 single crystals show a structural phase transition from a high temperature tetragonal phase to a low temperature orthorhombic phase at To = 198 K, and do not show any sign of superconductivity down to 1.8 K. The structural transition is accompanied by an anomaly in the electrical resistivity, Hall resistivity, specific heat, and the anisotropic magnetic susceptibility. In an intermediate temperature range from 198 K to 160 K, single crystal X-ray diffraction suggests a coexistence of the…
We present detailed electronic structure calculations for CaFe2As2. We investigate in particular the `collapsed' tetragonal and orthorhombic regions of the temperature-pressure phase diagram and find properties that distinguish CaFe2As2 from other Fe-pnictide compounds. In contrast to the tetragonal phase of other Fe-pnictides the electronic structure in the `collapsed' tetragonal phase of CaFe2As2 is found to be strongly 3D. We discuss the influence of these properties on the formation of superconductivity and in particular we find evidence that both magnetic and lattice interactions may be i…
We review neutron scattering investigations of the crystal structures, magnetic structures, and spin dynamics of the iron-based RFe(As,P)O (R=La, Ce, Pr, Nd), (Ba,Sr,Ca)Fe2As2, and Fe1+x(Te-Se) systems. On cooling from room temperature all the undoped materials exhibit universal behavior, where a tetragonal-to-orthorhombic/monoclinic structural transition occurs, below which the systems become antiferromagnets. For the first two classes of materials the magnetic structure within the a-b plane consists of chains of parallel Fe spins that are coupled antiferromagnetically in the orthogonal direc…
We have grown single crystal samples of Co substituted CaFe2As2 using an FeAs flux and systematically studied the effects of annealing/quenching temperature on the physical properties of these samples. Whereas the as-grown samples (quenched from 960C) all enter the collapsed tetragonal phase upon cooling, annealing/quenching temperatures between 350C and 800C can be used to tune the system to low temperature antiferromagnetic/orthorhomic or superconducting states as well. The progression of the transition temperature versus annealing/quenching temperature (T-T$_{anneal}$) phase diagrams with i…
We use unpolarized and polarized inelastic neutron scattering to study low-energy spin excitations in NaFeAs, which exhibits a tetragonal-to-orthorhombic lattice distortion at $T_s\approx 58$ K followed by a collinear antiferromagnetic (AF) order below $T_N\approx 45$ K. In the AF ordered state ($T<T_N$), spin waves are entirely c-axis polarized below $\sim$10 meV, exhibiting a gap of $\sim4$ meV at the AF zone center and disperse to $\sim$7 meV near the c-axis AF zone boundary. On warming to the paramagnetic state with orthorhombic lattice distortion ($T_N<T<T_s$), spin excitations become ani…
With muon spin rotation ($ μ$SR) we studied the transition between the orthorhombic antiferromagnetic (o-AF) and the tetragonal antiferromagnetic (t-AF) states of a weakly underdoped Ba$ _{1-x} $K$ _{x} $Fe$ _{2} $As$ _{2} $ single crystal. We observed some characteristic changes of the magnitude and the orientation of the magnetic field at the muon site which, due to the fairly high point symmetry of the latter, allow us to identify the magnetic structure of the t-AF state. It is the so-called, inhomogeneous double-$\mathbf{Q}$ magnetic structure with $ c $-axis oriented moments which has a v…
We report comprehensive pair distribution function measurements of the hole-doped iron-based superconductor system Sr$_{1-x}$Na$_{x}$Fe$_2$As$_2$. Structural refinements performed as a function of temperature and length scale reveal orthorhombic distortions of the instantaneous local structure across a large region of the phase diagram possessing average tetragonal symmetry, indicative of fluctuating nematicity. These nematic fluctuations are present up to high doping levels ($x \gtrsim 0.48$, near optimal superconductivity) and high temperatures (above room temperature for $x = 0$, decreasing…
A combined effect of the orthorhombic crystal field and potential impurity scattering on several superconducting states of a tetragonal symmetry is studied within a weak-coupling mean field approach. It is shown that the nonmagnetic impurities stabilize the states belonging to the identity irreducible representation. The electronic specific heat jump at the phase transition is analyzed. Its dependence on the potential scattering rate for large impurity concentration is shown to be remarkably different for the states with a nonzero value of the Fermi surface averaged order parameter than for th…
Here, we report that K-doped BaMn2Bi2 shows no experimental evidence of superconductivity down to 1.5 K under pressures up to 35.6 GPa, however, a tetragonal to an orthorhombic phase transition is observed at pressure of 20 GPa. Theoretical calculations for the tetragonal and orthorhombic phases, on basis of our high-pressure XRD data, find that the AFM order is robust in both of the phases in pressurized Ba0.61K0.39Mn2Bi2. Our experimental and theoretical results suggest that the K-doped BaMn2Bi2 belongs to a strong Hunds AFM metal with a hybridization of localized spin electrons and itineran…
We show that biaxial strain induces alternating tetragonal superconducting and orthorhombic nematic domains in Co substituted CaFe2As2. We use Atomic Force, Magnetic Force and Scanning Tunneling Microscopy (AFM, MFM and STM) to identify the domains and characterize their properties, finding in particular that tetragonal superconducting domains are very elongated, more than several tens of micron long and about 30 nm wide, have the same Tc than unstrained samples and hold vortices in a magnetic field. Thus, biaxial strain produces a phase separated state, where each phase is equivalent to what …
We report on the structural phase transitions in the S doped FeSe superconductor by powder synchrotron X ray diffraction at high pressures up to 18.5 GPa under compression and decompression modes. In order to create high quasi hydrostatic pressures, diamond anvil cells filled with helium as a pressure transmitting medium were used. It was found that at ambient pressure and room temperature, S doped FeSe has a tetragonal structure. Under compression, in the region of 10 GPa, a phase transition from the tetragonal into the orthorhombic structure is observed, which persists up to 18.5 GPa. Our re…
Detailed knowledge of the phase diagram and the nature of the competing magnetic and superconducting phases is imperative for an understanding of the physics of iron-based superconductivity. Here, we show using thermodynamic probes that the phase diagram of the first discovered, and highest Tc, 122-type material, Ba1-xKxFe2As2 is in fact much richer than previously reported. Inside the usual stripe-type magnetic order with C2-symmetry, we find a small pocket of a tetragonal, C4-symmetric phase, which surprisingly reverts back to the C2-phase at or slightly below the superconducting transition.…
We use transport and inelastic neutron scattering measurements to investigate single crystals of iron pnictide BaFe$_{2-x}$Ni$_{x}$As$_{2}$ ($x=0,0.03$), which exhibit a tetragonal-to-orthorhombic structural transition at $T_s$ and stripe antiferromagnetic order at $T_N$ ($T_s\geq T_N$). Using a tunable uniaxial pressure device, we detwin the crystals and study their transport and spin excitation properties at antiferromagnetic wave vector $S_1(1,0)$ and its 90$^\circ$ rotated wave vector $S_2(0,1)$ under different pressure conditions. We find that uniaxial pressure necessary to detwin and mai…
We study the order parameter for mixed-symmetry states involving a major $d_{x^2-y^2}$ state and various minor s-wave states ($s$, $s_{xy}$, and $s_{x^2+y^2}$) for different filling and temperature for mixing angles 0 and $π/2$. We employ a two-dimensional tight-binding model incorporating second-neighbor hopping for tetragonal and orthorhombic lattice. There is mixing for the symmetric $s$ state both on tetragonal and orthorhombic lattice. The $s_{xy}$ state mixes with the $d_{x^2-y^2}$ state only on orthorhombic lattice. The $s_{x^2+y^2}$ state never mixes with the $d_{x^2-y^2}$ state. The t…
The symmetry of the Bloch functions in the conduction band of tetragonal and orthorhombic La_2CuO_4 is examined for the existence of symmetry-adapted and optimally localizable (usual or spin-dependent) Wannier functions. It turns out that such Wannier functions do not exist in the tetragonal phase. In the orthorhombic phase, on the other hand, the Bloch functions can be unitarily transformed in three different ways into optimally localizable Wannier functions: they can be chosen to be adapted to each of the three phases observed in the pure or doped material, that is, to the antiferromagnetic …
Neutron and x-ray diffraction studies show that the simultaneous first-order transition to an orthorhombic and antiferromagnetic (AFM) ordered state in BaFe2As2 splits into two transitions with Co doping. For Ba(Fe0.953Co0.047)2As2, a tetragonal-orthorhombic transition occurs at TS = 60 K, followed by a second-order transition to AFM order at TN = 47 K. Superconductivity (SC) occurs in the orthorhombic state below TC = 15 K and coexists with AFM. Below TC, the static Fe moment is reduced and a 4 meV spin gap develops indicating competition between coexisting SC and AFM order.
The field and temperature dependencies of the longitudinal and Hall resistivity have been measured for FeSe${}_{1-x}$S${}_{x}$ (x=0.04, 0.09 and 0.19) single crystals. The sample FeSe${}_{0.81}$S${}_{0.19}$ does not show a transition to an orthorhombic phase and exhibits at low temperatures the transport properties quite different from those of orthorhombic samples. The behavior of FeSe${}_{0.81}$S${}_{0.19}$ is well described by the simple two band model with comparable values of hole and electron mobility. In particular, at low temperatures the transverse resistance shows a linear field depe…
High-resolution x-ray diffraction measurements reveal an unusually strong response of the lattice to superconductivity in Ba[Fe(1-x)Cox]2As2. The orthorhombic distortion of the lattice is suppressed and, for Co-doping near x = 0.063, the orthorhombic structure evolves smoothly back to a tetragonal structure. We propose that the coupling between orthorhombicity and superconductivity is indirect and arises due to the magneto-elastic coupling, in the form of emergent nematic order, and the strong competition between magnetism and superconductivity.
A polycrystalline sample of FeSe, which adopts the tetragonal PbO-type structure (P4/nmm) at room temperature, has been prepared using solid state reaction. We have investigated pressure-induced structural changes in tetragonal FeSe at varying hydrostatic pressures up to 0.6 GPa in the orthorhombic (T = 50 K) and tetragonal (T = 190 K) phases using high resolution neutron powder diffraction. We report that the structure is quite compressible with a Bulk modulus around 31 GPa to 33 GPa and that the pressure response is anisotropic with a larger compressibility along the c-axis. Key bond angles …
We use angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) calculations to study the electronic structure of CaFe$_2$As$_2$ in previously unexplored collapsed tetragonal (CT) phase. This unusual phase of the iron arsenic high temperature superconductors was hard to measure as it exists only under pressure. By inducing internal strain, via the post growth, thermal treatment of the single crystals, we were able to stabilize the CT phase at ambient-pressure. We find significant differences in the Fermi surface topology and band dispersion data from the more commo…
We perform, as a function of uniaxial stress, an optical-reflectivity investigation of the representative 'parent' ferropnictide BaFe$_2$As$_2$ in a broad spectral range, across the tetragonal-to-orthorhombic phase transition and the onset of the long-range antiferromagnetic order (AFM). The infrared response reveals that the $dc$ transport anisotropy in the orthorhombic AFM state is determined by the interplay between the Drude spectral weight and the scattering rate, but that the dominant effect is clearly associated with the metallic spectral weight. In the paramagnetic tetragonal phase, th…
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…
