Using the experimentally measured temperature and doping dependent structural parameters on Ru doped BaFe$_2$As$_2$, orbital-dependent reconstruction of the electronic structure across the magnetostructural transition is found, through first principle simulations. Below structural transition there exists two distinct Fe - Fe bond distances which modifies the Fe-d$_{xy}$ orbital largely due to its planar spatial extension leading to Lifshitz transition, while the otherwise degenerate Fe-d$_{xz}$ and d$_{yz}$ orbitals become non-degenerate, giving rise to orbital order. The orbital order follows the temperature dependence of orthorhombocity and is also the cause of two distinct Fe - Fe bond distances. Doping dependent Fermi surfaces show nearly equal expansion of both the electron and hole like Fermi surfaces whereas the hole Fermi surface shrinks with temperature but the electron Fermi surface expands comparatively slowly. The observed structural transition in this compound is electronic in origin, occurs close to the Lifshitz transition whereas the suppression of the concurrent magnetic transition is due to loss of temperature dependent nesting of Fermi surface.
We report time-of-flight neutron powder diffraction results on stoichiometric BaFe2As2. Pair distribution function analysis shows that the orthorhombic distortion in the a-b plane at short distances are significantly different from the average lattice distortion, indicating local variations in the lattice at the short-range. We propose that this local variation reflects a high density of nano-twins, short-ranged structures which locally affect the magnetic alignment. This results suggests that the discrepancies between the observed and calculated magnetic moments in BaFe2As2 arise partly from …
We present here high resolution magnetization measurements on high-quality BaFe$_{2(1-x)}$Co$_{2x}$As$_{2}$, 0$\leq$x$\leq$0.046 as-grown single crystals. The results confirm the existence of a magnetic tricritical point in the ($x$,$T$) plane at x$^{m}_{tr}$$\approx$0.022 and reveal the emergence of the heat capacity anomaly associated with the onset of the structural transition at x$^{s}$$\approx$0.0064. We show that the samples with doping near x$^{m}_{tr}$ do not show superconductivity, but rather superconductivity emerges at a slightly higher cobalt doping, x$\approx$0.0315
We use neutron scattering to study the effect of uniaxial pressure on the tetragonal-to-orthorhombic structural ($T_s$) and paramagnetic-to-antiferromagnetic ($T_N$) phase transitions in NaFeAs and compare the outcome with similar measurements on as-grown and annealed BaFe$_2$As$_2$. In previous work on as-grown BaFe$_2$As$_2$, uniaxial pressure necessary to detwin the sample was found to induce a significant increase in zero pressure $T_N$ and $T_s$. However, we find that similar uniaxial pressure used to detwin NaFeAs and annealed BaFe$_2$As$_2$ has a very small effect on their $T_N$ and $T_…
The effect of uniaxial tensile stress and the resultant strain on the structural/magnetic transition in the parent compound of the iron arsenide superconductor, BaFe$_2$As$_2$, is characterized by temperature-dependent electrical resistivity, x-ray diffraction and quantitative polarized light imaging. We show that strain induces a measurable uniaxial structural distortion above the first-order magnetic transition and significantly smears the structural transition. This response is different from that found in another parent compound, SrFe$_2$As$_2$, where the coupled structural and magnetic tr…
Study and comparison of over 30 examples of electron doped BaFe2As2 for transition metal (TM) = Co, Ni, Cu, and (Co/Cu mixtures) have lead to an understanding that the suppression of the structural/antiferromagnetic phase transition to low enough temperature in these compounds is a necessary condition for superconductivity, but not a sufficient one. Whereas the structural/antiferromagnetic transitions are suppressed by the number of TM dopant ions (or changes in the c-axis) the superconducting dome exists over a limited range of values of the number of electrons added by doping (or values of t…
We measure the transport properties of mechanically strained single crystals of BaFe$_{2}$(As$_{1-x}$P$_{x}$)$_{2}$ over a wide range of $x$. The Néel transition is extremely sensitive to stress and this sensitivity increases as optimal doping is approached, even though the transition itself is strongly suppressed. Furthermore, we observe significant changes in the superconducting transition temperature with applied strain, which mirror changes as a function of the composition $x$. These experiments are a direct illustration of the intimate coupling between different degrees of freedom in iron…
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…
Parent compounds of Fe-based superconductors undergo a structural phase transition from a tetragonal to an orthorhombic structure. We investigated the temperature dependence of the frequencies of transverse acoustic (TA) phonons that extrapolate to the shear vibrational mode at the zone center, which corresponds to the orthorhombic deformation of the crystal structure at low temperatures in BaFe 2 As 2 and SrFe 2 As 2 . We found that acoustic phonons at small wavevectors soften gradually towards the transition from high temperatures, tracking the increase of the size of slowly fluctuating magn…
The discovery of a new family of high Tc materials, the iron arsenides (FeAs), has led to a resurgence of interest in superconductivity. Several important traits of these materials are now apparent, for example, layers of iron tetrahedrally coordinated by arsenic are crucial structural ingredients. It is also now well established that the parent non-superconducting phases are itinerant magnets, and that superconductivity can be induced by either chemical substitution or application of pressure, in sharp contrast to the cuprate family of materials. The structure and properties of chemically sub…
We present Synchrotron XRD measurements on powdered single crystal samples of BaFe2-xRuxAs2 samples, as a function of Ru content at room temperature. The Rietveld refinements reveal that the a-axis increases with Ru substitution, while the c-axis decreases. The variation of positional co-ordinates of As (zAs), the Fe-As bond length and the As-Fe-As bond angles have been determined from the Rietveld refinements. In the sample with x=0.1, temperature dependent XRD measurements were carried out. The results indicate that while the orthorhombicity shows the characteristic increase with decrease in…
We present neutron diffraction analysis of BaFe$_2$(As$_{1-x}$P$_x$)$_2$ over a wide temperature (10 to 300 K) and compositional ($0.11 \leq x \leq 0.79$) range, including the normal state, the magnetically ordered state, and the superconducting state. The paramagnetic to spin-density wave and orthorhombic to tetragonal transitions are first order and coincident within the sensitivity of our measurements ($\sim 0.5$ K). Extrapolation of the orthorhombic order parameter down to zero suggests that structural quantum criticality cannot exist at compositions higher than $x = 0.28$, which is much l…
We study the antiferromagnetic (AFM) and structural phase transitions in single crystal $BaFe_2(As_{1-x}P_x)_2$ $(x=0, 0.3)$ at temperatures $T_N$ and $T_S$, respectively, by high resolution ac microcalorimetry and SQUID magnetometry. The specific heat measurements of both as grown and annealed $BaFe_2As_2$ displays a sharp peak at the AFM/Structural transitions. A kink in the entropy of annealed $BaFe_2As_2$ gives evidence for splitting of the two transitions by approximately 0.5K. No additional features could be identified in the specific heat of both $BaFe_2As_2$ and $BaFe_2(As_{0.7}P_{0.3}…
Laser angle-resolved photoemission spectroscopy (ARPES) is employed to investigate the temperature (T) dependence of the electronic structure in BaFe2As2 across the magneto-structural transition at TN ~ 140 K. A drastic transformation in Fermi surface (FS) shape across TN is observed, as expected by first-principles band calculations. Polarization-dependent ARPES and band calculations consistently indicate that the observed FSs at kz ~ pi in the low-T antiferromagnetic (AF) state are dominated by the Fe3dzx orbital, leading to the two-fold electronic structure. These results indicate that magn…
BaFe$_2$S$_3$ is a quasi-one-dimensional antiferromagnetic insulator that becomes superconducting under hydrostatic pressure. The magnetic ordering temperature, $T_N$, as well as the presence of superconductivity have been found to be sample dependent. It has been argued that the Fe content may play a decisive role, with the use of 5%mol excess Fe being reportedly required during the synthesis to optimize the magnetic ordering temperature and the superconducting properties. However, it is yet unclear whether an Fe off-stoichiometry is actually present in the samples, and how it affects the str…
We report neutron scattering experiments probing the influence of uniaxial strain on both the magnetic and structural order parameters in the parent iron pnictide compound, BaFe$_2$As$_2$. Our data show that modest strain fields along the in-plane orthorhombic b-axis can affect significant changes in phase behavior simultaneous to the removal of structural twinning effects. As a result, we demonstrate in BaFe$_2$As$_2$ samples detwinned via uniaxial strain that the in-plane C$_4$ symmetry is broken by \textit{both} the structural lattice distortion \textit{and} long-range spin ordering at temp…
We report an investigation of the structural, magnetic and electronic properties of Ba(Fe(1-x)V(x))2As2 using x-ray, transport, magnetic susceptibility and neutron scattering measurements. The vanadium substitutions in Fe sites are possible up to 40\%. Hall effect measurements indicate strong hole-doping effect through V doping, while no superconductivity is observed in all samples down to 2K. The antiferromagnetic and structural transition temperature of BaFe2As2 is gradually suppressed to finite temperature then vanishes at x=0.245 with the emergence of spin glass behavior, suggesting an avo…
We have performed high resolution x-ray scattering measurements on single crystal samples of Ba(Fe(1-x)Cr(x))2As2 (x = 0 to 0.335). These measurements examine the effect of Cr-doping on the high temperature tetragonal (I4/mmm) to low temperature orthorhombic (Fmmm) structural phase transition of the parent compound BaFe2As2. Increasing Cr concentration is found to suppress the structural transition temperature (Ts), and reduce the magnitude of the orthorhombic strain (delta). The doping dependence of the orthorhombic strain, combined with complementary measurements of the high temperature magn…
BaFe2Se3 (Pnma, CsAg2I3-type structure), recently assumed to show superconductivity at ~ 11 K, exhibits a pressure-dependent structural transition to the CsCu2Cl3-type structure (Cmcm space group) around 60 kbar, as evidenced from pressure-dependent synchrotron powder diffraction data. Temperature-dependent synchrotron powder diffraction data indicate an evolution of the room-temperature BaFe2Se3 structure towards a high symmetry CsCu2Cl3 form upon heating. Around 425 K BaFe2Se3 undergoes a reversible, first order isostructural transition, that is supported by the differential scanning calorim…
We present a systematic investigation of the antiferromagnetic ordering and structural distortion for the series of Ba(Fe{1-x}Ru{x})2As2 compounds (0 <= x <= 0.246). Neutron and x-ray diffraction measurements demonstrate that, unlike for the electron-doped compounds, the structural and magnetic transitions remain coincident in temperature. Both the magnetic and structural transitions are gradually suppressed with increased Ru concentration and coexist with superconductivity. For samples that are superconducting, we find strong competition between superconductivity, the antiferromagnetic orderi…
We use nuclear magnetic resonance (NMR), high-resolution x-ray and neutron scattering to study structural and magnetic phase transitions in phosphorus-doped BaFe$_2$(As$_{1-x}$P$_x$)$_2$. Previous transport, NMR, specific heat, and magnetic penetration depth measurements have provided compelling evidence for the presence of a quantum critical point (QCP) near optimal superconductivity at $x=0.3$. However, we show that the tetragonal-to-orthorhombic structural ($T_s$) and paramagnetic to antiferromagnetic (AF, $T_N$) transitions in BaFe$_2$(As$_{1-x}$P$_x$)$_2$ are always coupled and approach t…
In BaFe2As2, structural and magnetic planar defects begin to proliferate below the structural phase transition, affecting descriptions of magnetism and superconductivity. We study using density-functional theory the stability and magnetic properties of competing antiphase and domain boundaries, twins and isolated $nano$twins (twin nuclei) - spin excitations proposed and/or observed. These nanoscale defects have very low surface energy ($22$-$210$~$m$Jm$^{-2}$), with twins favorable to the mesoscale. Defects exhibit smaller moments confined near their boundaries -- making a uniform-moment pictu…
We present the results of an investigation of both the magnetic and structural phase transitions in a high quality single crystalline sample of the undoped, iron pnictide compound BaFe$_2$As$_2$. Both phase transitions are characterized via neutron diffraction measurements which reveal simultaneous, continuous magnetic and structural orderings with no evidence of hysteresis, consistent with a single second order phase transition. The onset of long-range antiferromagnetic order can be described by a simple power law dependence $ϕ(T)^2\propto(1-\frac{T}{T_N})^{2β}$ with $β=0.103\pm0.018$; a valu…
We have performed extensive ab initio calculations to investigate phonon dynamics and their possible role in superconductivity in BaFe2As2 and related systems. The calculations are compared to inelastic neutron scattering data that offer improved resolution over published data [Mittal et al., PRB 78 104514 (2008)], in particular at low frequencies. Effects of structural phase transition and full/partial structural relaxation, with and without magnetic ordering, on the calculated vibrational density of states are reported. Phonons are best reproduced using either the relaxed magnetic structures…
We study the structural and magnetic orders in electron-doped BaFe2-xNixAs2 by high-resolution synchrotron X-ray and neutron scatterings. Upon Ni-doping x, the nearly simultaneous tetragonal-to-orthorhombic structural T_s and antiferromagnetic (T_N) phase transitions in BaFe2As2 are gradually suppressed and separated, resulting in T_s>T_N with increasing x as was previously observed. However, the temperature separation between T_s and T_N decreases with increasing x for x> 0.065$, tending towards a quantum bi-critical point near optimal superconductivity at x=0.1. The zero-temperature transiti…
In this work we present the results of an inelastic x-ray scattering experiment detailing the behavior of the transverse acoustic [110] phonon in BaFe2As2 as a function of temperature. When cooling through the structural transition temperature, the transverse acoustic phonon energy is reduced from the value at room temperature, reaching a maximum shift near inelastic momentum transfer q=0.1. This softening of the lattice results in a change of the symmetry from tetragonal to orthorhombic at the same temperature as the transition to long-range antiferromagnetic order. While the lattice distorti…
We report experimental studies of a series of BaFe$_2$S$_{3-x}$Se$_x$ ($0\leq x\leq3$) single crystals and powder specimens using x-ray diffraction, neutron diffraction, muon spin relaxation, and electrical transport measurements. A structural transformation from Cmcm (BaFe$_2$S$_3$) to Pnma (BaFe$_2$Se$_3$) was identified around $x = 0.7\sim 1$. Neutron diffraction measurements on the samples with $x$ = 0.2, 0.4, and 0.7 reveal that the N$é$el temperature of the stripe antiferromagnetic order is gradually suppressed from $\sim$120 to 85 K, while the magnitude of the ordered Fe$^{2+}$ moments …
We present a combined high-resolution x-ray diffraction and x-ray resonant magnetic scattering (XRMS) study of as-grown BaFe2As2. The structural/magnetic transitions must be described as a two-step process. At T_S = 134.5 K we observe the onset of a second-order structural transition from the high-temperature paramagnetic tetragonal structure to a paramagnetic orthorhombic phase, followed by a discontinuous step in the structural order parameter that is coincident with a first-order antiferromagnetic (AFM) transition at T_N = 133.75 K. These data, together with detailed high-resolution x-ray s…
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…
The temperature dependent electrical resistivity of single crystalline SrFe2As2 and BaFe2As2 has been measured in a liquid medium, modified Bridgman anvil cell for pressures in excess of 75 kbar. These data allow for the determination of the pressure dependence of the higher temperature, structural / antiferromagnetic phase transitions as well as the lower temperature superconducting phase transition. For both compounds the ambient pressure, higher temperature structural / antiferromagnetic phase transition can be fully suppressed with a dome-like region of zero resistivity found to be centere…
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$_{1-x…
We present a comprehensive infrared spectroscopic study of lattice dynamics in the pnictide parent compound BaFe$_2$As$_2$. In the tetragonal structural phase, we observe the two degenerate symmetry-allowed in-plane infrared active phonon modes. Following the structural transition from the tetragonal to orthorhombic phase, we observe splitting into four non-degenerate phonon modes and a significant phonon strength enhancement. These detailed data allow us to provide a physical explanation for the anomalous phonon strength enhancement as the result of anisotropic conductivity due to Hund's coup…
The isovalently doped high-$T_{\text{c}}$ superconductor BaFe$_2$(As$_{1-x}$P$_x$)$_2$ is characterized by a rich temperature-doping phase diagram, which includes structural, antiferromagnetic, and superconducting phase transitions. In this work, we use photomodulated reflectance at 1.5 eV to detect the onset of linear birefringence in the normal state, and by inference, the breaking of four-fold rotational (C$_4$) symmetry. We find that C$_4$ breaking takes place in the normal state over a range of $x$ that spans the optimal P concentration, unlike the line of orthorhombic-tetragonal and magn…
The discovery of superconductivity in the two-leg ladder compound BaFe$_2$S$_3$ has established the 123-type iron chalcogenides as a novel and interesting subgroup of the iron-based superconductors family. However, in this 123 series, BaFe$_2$Se$_3$ is an exceptional member, with a magnetic order and crystalline structure different from all others. Recently, an exciting experiment reported the emergence of superconductivity in BaFe$_2$Se$_3$ at high pressure [J.-J. Ying, et al., Phys. Rev. B 95, 241109 (R) (2017)]. In this publication, we report a first principles study of BaFe$_2$Se$_3$. Our …
We use neutron resonance spin echo and Larmor diffraction to study the effect of uniaxial pressure on the tetragonal-to-orthorhombic structural ($T_s$) and antiferromagnetic (AF) phase transitions in iron pnictides BaFe$_{2-x}$Ni$_{x}$As$_{2}$ ($x=0,0.03,0.12$), SrFe$_{1.97}$Ni$_{0.03}$As$_2$, and BaFe$_2$(As$_{0.7}$P$_{0.3}$)$_2$. In antiferromagnetically ordered BaFe$_{2-x}$Ni$_{x}$As$_{2}$ and SrFe$_{1.97}$Ni$_{0.03}$As$_2$ with $T_N$ and $T_s$ ($T_N\leq T_s$), a uniaxial pressure necessary to detwin the sample also increases $T_N$, smears out the structural transition, and induces an ortho…
We use neutron scattering to study magnetic order and spin excitations in BaFe$_{1.96}$Ni$_{0.04}$As$_{2}$. On cooling, the system first changes the lattice symmetry from tetragonal to orthoromhbic near $\sim$97 K, and then orders antiferromagnetically at $T_N=91$ K before developing weak superconductivity below $\sim$15 K. Although superconductivity appears to co-exist with static antiferromagnetic order from transport and neutron diffraction measurement, inelastic neutron scattering experiments reveal that magnetic excitations do not respond to superconductivity. Instead, the effect of elect…
The tetragonal-to-orthorhombic phase transition at $T_s$, which precedes the antiferromagnetic phase transition at $T_N$ in many iron-based superconductors, is considered as one of the manifestations of electronic \textit{nematic} order. By constructing temperature-pressure phase diagrams of pure and Co-doped BaFe$_2$As$_2$, we study the relation of $T_s$ and $T_N$ under pressure $p$. Our data disclose two qualitatively different regimes in which $ΔT\,=\,T_s-T_N$ either increases or decreases with $p$. We provide experimental evidence that the transition between the two regimes may be associat…
We use elastic and inelastic neutron scattering to systematically investigate the evolution of the low-energy spin excitations of the iron arsenide superconductor BaFe2-xNixAs2 as a function of nickel doping x. In the undoped state, BaFe2As2 exhibits a tetragonal-to-orthorhombic structural phase transition and simultaneously develops a collinear antiferromagnetic (AF) order below TN = 143 K. Upon electron-doping of x = 0.075 to induce bulk superconductivity with Tc = 12.3 K, the AF ordering temperature reduces to TN = 58 K.We show that the appearance of bulk superconductivity in BaFe1.925Ni0.0…
We report pressure-dependent neutron diffraction and muon spin relaxation/rotation measurements combined with first-principles calculations to investigate the structural, magnetic, and electronic properties of BaFe$_2$S$_3$ under pressure. The experimental results reveal a gradual enhancement of the stripe-type ordering temperature with increasing pressure up to 2.6 GPa and no observable change in the size of the ordered moment. The ab initio calculations suggest that the magnetism is highly sensitive to the Fe-S bond lengths and angles, clarifying discrepancies with previously published resul…
Because of their complex Fermi surfaces, the identification of the physical phenomena contributing to electronic scattering in the Fe-based superconductors is a difficult task. Here, we report on the electrical resistivity, magnetoresistance, and Hall effect in two series of BaFe$_{2-x}$T$_x$As$_2$ (T = Co, Ni) crystals with different values of $x$. The T contents were chosen so that the majority of the investigated samples present an intermediate magnetically ordered state and a superconducting ground state. We interpret the obtained results in terms of scattering of charge carriers by magnet…
The recent discovery of iron ferropnictide superconductors has received intensive concerns on magnetic involved superconductors. Prominent features of ferropnictide superconductors are becoming apparent: the parent compounds exhibit antiferromagnetic (AFM) ordered spin density wave (SDW) state; the magnetic phase transition is always accompanied to a crystal structural transition; superconductivity can be induced by suppressing the SDW phase via either chemical doping or applied external pressure to the parent state. These features generated considerable interests on the interplay between magn…
The crystal structure, anisotropic electrical resistivity and magnetic susceptibility, as well as specific heat results from single crystals of BaFe2As2, BaNi2As2, and BaFeNiAs2 are surveyed. BaFe2As2 properties demonstrate the equivalence of C(T), Fisher's d(XT)/dT, and dp/dT results in determining the antiferromagnetic transition at TN = 132(1) K. BaNi2As2 shows a structural phase transition from a high-temperature tetragonal phase to a low-temperature triclinic (P-1) phase at T0 = 131 K.The superconducting critical temperature for BaNi2As2 is well below T0 and at Tc = 0.69 K. BaFeNiAs2 does…
The recently discovered FeAs-based superconductors are a new, promising set of materials for both technological as well as basic research. They offer transition temperatures as high as 55 K as well as essentially isotropic and extremely large upper, superconducting critical fields in excess of 40 T at 20 K. In addition they may well provide insight into exotic superconductivity that extends beyond just FeAs-based superconductivity, perhaps even shedding light on the still perplexing CuO-based high-Tc materials. Whereas superconductivity can be induced in the RFeAsO (R = rare earth) and AEFe2As…
The origin of nematic order remains one of the major debates in iron-based superconductors. In theories based on spin nematicity, one major prediction is that the spin-spin correlation length at (0,$π$) should decrease with decreasing temperature below the structural transition temperature $T_s$. Here we report inelastic neutron scattering studies on the low-energy spin fluctuations in BaFe$_{1.935}$Ni$_{0.065}$As$_2$ under uniaxial pressure. Both intensity and spin-spin correlation start to show anisotropic behavior at high temperature, while the reduction of the spin-spin correlation length …
The crystal structure and physical properties of BaFe2As2, BaCo2As2, and BaNi2As2 single crystals are surveyed. BaFe2As2 gives a magnetic and structural transition at TN = 132(1) K, BaCo2As2 is a paramagnetic metal, while BaNi2As2 has a structural phase transition at T0 = 131 K, followed by superconductivity below Tc = 0.69 K. The bulk superconductivity in Co-doped BaFe2As2 below Tc = 22 K is demonstrated by resistivity, magnetic susceptibility, and specific heat data. In contrast to the cuprates, the Fe-based system appears to tolerate considerable disorder in the transition metal layers. Fir…
Low energy electron diffraction (LEED) experiments, LEED simulations and finite slab density functional calculations are combined to study the cleavage surface of Co doped BaFe_{2-x}Co_{x}As_{2} (x = 0.1, 0.17). We demonstrate that the energy dependence of the LEED data can only be understood from a terminating 1/2 Ba layer accompanied by distortions of the underlying As-Fe_2-As block. As a result, surface related Fe 3d states are present in the electronic structure, which we identify in angle resolved photoemission experiments. The close proximity of the surface-related states to the bulk ban…
Magnetic correlations near the magneto-structural phase transition in the bilayer iron pnictide parent compound, BaFe$_2$As$_2$, are measured. In close proximity to the antiferromagnetic phase transition in BaFe$_2$As$_2$, a crossover to three dimensional critical behavior is anticipated and has been preliminarily observed. Here we report complementary measurements of two-dimensional magnetic fluctuations over a broad temperature range about T$_N$. The potential role of two-dimensional critical fluctuations in the magnetic phase behavior of BaFe$_2$As$_2$ and their evolution near the anticipat…
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 investigate the physical properties and electronic structure upon Cr-doping in the iron arsenide layers of BaFe2As2. This form of hole-doping leads to suppression of the magnetic/structural phase transition in BaFe2-xCrxAs2 for x > 0, but does not lead to superconductivity. For various x values, temperature dependence of the resistivity, specific heat, magnetic susceptibility, Hall coefficient, and single crystal x-ray diffraction data are presented. The materials show signatures of approaching a ferromagnetic state with x, including a metamagnetic transition for x as little as 0.36, an enh…
By substituting Fe with the 5d-transition metal Pt in BaFe2As2, we have successfully synthesized the superconductors BaFe2-xPtxAs2. The systematic evolution of the lattice constants indicates that the Fe ions were successfully replaced by Pt ions. By increasing the doping content of Pt, the antiferromagnetic order and structural transition of the parent phase is suppressed and superconductivity emerges at a doping level of about x = 0.02. At a doping level of x = 0.1, we get a maximum transition temperature Tc of about 25 K. The synchrotron powder x-ray diffraction shows that the resistivity a…
The scaling of $H$-linear magnetoresistance in field and temperature was measured in under-doped (x = 0.19) and optimally-doped (x=0.31)~BaFe$_2$(As$_{1-x}$P$_x$)$_2$. We analyze the data based on an orbital model in the presence of strongly anisotropic quasiparticle spectra and scattering time due to antiferromagnetism. The magnetoresistance is dominated by the properties of small regions of the Fermi surface called `hot spots' where antiferromagnetic excitations induce a large quasiparticle scattering rate. Approximate temperature-magnetic field scaling relations are derived and shown to be …
Epitaxial growth of Fe-based superconductors such as Co-doped SrFe$_2$As$_2$ (SrFe$_2$As$_2$:Co) was reported recently, but has still insufficient properties for device application because they have rough surfaces and are decomposed by reactions with water vapor in an ambient atmosphere. This letter reports that epitaxial films of Co-doped BaFe$_2$As$_2$ grown at 700 oC show the onset superconducting transition tempearture of 20 K. The transition is sharper than those observed on the SrFe$_2$As$_2$:Co films, which would originate from their improved crystallinity. These films also have atomica…
Heat-capacity, X-ray diffraction, and resistivity measurements on a high-quality BaFe$_{2}$As$_{2}$ sample show an evolution of the magneto-structural transition with successive annealing periods. After a 30-day anneal the resistivity in the (ab) plane decreases by more than an order of magnitude, to 12 $μΩ$cm, with a residual resistance ratio $\sim$36; the heat-capacity anomaly at the transition sharpens, to an overall width of less than K, and shifts from 135.4 to 140.2 K. The heat-capacity anomaly in both the as-grown sample and after the 30-day anneal shows a hysteresis of $\sim$0.15 K, an…
The effect of electron doping by trivalent charge state rare-earth ion (RE = La, Ce, Pr, and Nd) substitutions on the superconductivity in BaFe2As2 was examined using epitaxial films. Each of the RE substitutions suppressed the resistivity anomaly associated with the magnetic/structural phase transitions, leading to the resistivity drops and superconductivity transitions. Bulk superconductivity was observed at the maximum onset critical temperature (Tconset) of 22.4 K for La-doping and 13.4 K for Ce-doping, while only broad resistivity drops were observed at 6.2 K for Pr-doping and 5.8 K for N…
TThe parent compounds of iron-arsenide superconductors, $A$Fe$_{2}$As$_{2}$ ($A$=Ca, Sr, Ba), undergo a tetragonal to orthorhombic structural transition at a temperature $T_{\mathrm{TO}}$ in the range 135 to 205K depending on the alkaline earth element. Below $T_{\mathrm{TO}}$ the free standing crystals split into equally populated structural domains, which mask intrinsic, in-plane, anisotropic properties of the materials. Here we demonstrate a way of mechanically detwinning CaFe$_{2}$As$_{2}$ and BaFe$_{2}$As$_{2}$. The detwinning is nearly complete, as demonstrated by polarized light imaging…
An unexpected insensitivity of the Fermi surface to impurity scattering is found in Ru substituted BaFe$_2$As$_2$ from first-principles theory, offering a natural explanation of the unusual resilience of transport and superconductivity to a high level of disordered substitution in this material. This robustness is shown to originate from a coherent interference of correlated on-site and inter-site impurity scattering, similar in spirit to the microscopic mechanism of superdiffusion in one dimension. Our result also demonstrates a strong substitution dependence of the Fermi surface and carrier …
Using the de Haas-van Alphen effect we have measured the evolution of the Fermi surface of BaFe_2(As_{1-x}P_x)_2 as function of isoelectric substitution (As/P) for 0.41<x<1 (T_c up to 25 K). We find that the volume of electron and hole Fermi surfaces shrink linearly with decreasing x. This shrinking is accompanied by a strong increase in the quasiparticle effective mass as x is tuned toward the maximum T_c. It is likely that these trends originate from the many-body interaction which give rise to superconductivity, rather than the underlying one-electron bandstructure.
The issue of whether the quantum critical point (QCP) is hidden inside unconventional superconductors is a matter of hot debate. Although a prominent experiment on London penetration depth has demonstrated the existence of the QCP in the isovalent-doped iron-based superconductor BaFe$_2$(As$_{1-x}$P$_x$)$_2$, with the observation of a sharp peak in the penetration depth in the vicinity of the disappearance of magnetic order at zero temperature, the nature of such an emerging QCP remains unclear. Here, we provide a unique picture to understand well the phenomena of the QCP based on the framewor…
To identify the key parameter for optimal superconductivity in iron pnictides, we measured the $^{31}$P-NMR relaxation rate on BaFe$_{2}$(As$_{1-x}$P$_{x}$)$_{2}$ ($x = 0.22$ and 0.28) under pressure and compared the effects of chemical substitution and physical pressure. For $x = 0.22$, structural and antiferromagnetic (AFM) transition temperatures both show minimal changes with pressure up to 2.4~GPa, whereas the superconducting transition temperature $T_{\rm c}$ increases to twice its former value. In contrast, for $x=0.28$ near the AFM quantum critical point (QCP), the structural phase tra…
Single crystals of Ba(Fe$_{1-x}$Ru$_x$)$_2$As$_2$, $x<0.37$, have been grown and characterized by structural, magnetic and transport measurements. These measurements show that the structural/magnetic phase transition found in pure BaFe$_2$As$_2$ at 134 K is suppressed monotonically by Ru doping, but, unlike doping with TM=Co, Ni, Cu, Rh or Pd, the coupled transition seen in the parent compound does not detectably split into two separate ones. Superconductivity is stabilized at low temperatures for $x>0.2$ and continues through the highest doping levels we report. The superconducting region is …
We study the temperature and pressure dependence of the structural and electronic properties of the iron pnictide superconductor BaFe2As2. We use density functional theory based Born-Oppenheimer molecular dynamics simulations to investigate the system at temperatures from T=5 K to 150 K and pressures from P=0 GPa to 30 GPa. When increasing the pressure at low temperature, we find the two transitions from an orthorhombic to a tetragonal and to a collapsed tetragonal structure that are also observed in zero temperature structure relaxations and in experiment. However, these transitions are consi…
