We report density functional calculations of the electronic structure and Fermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via the virtual crystal approximation. The results show that contrary to a rigid band picture, the density of states at the Fermi energy is only weakly doping dependent and that the main effect of doping is a change in the relative sizes of the electron and hole Fermi surfaces as required by Luttinger's theory. This is a consequence of a change in As height with doping, in particular a shift of As towards Fe as holes are introduced in the Fe plane, as might be expected from simple ionic considerations. The main effect of doping is therefore a reduction in the degree of nesting of the Fermi surface. This provides a framework for understanding the approximate electron-hole symmetry in the phase diagrams of the Fe-As based superconductors.
The longitudinal in-plane magnetoresistance (LMR) has been measured in different Ba(Fe_(1-x)Co_x)2As2 single crystals and in LiFeAs. For all these compounds, we find a negative LMR in the paramagnetic phase whose magnitude increases as H^2. We show that this negative LMR can be readily explained in terms of suppression of the spin fluctuations by the magnetic field. In the Co-doped samples, the absolute value of the LMR coefficient is found to decrease with doping content in the paramagnetic phase. The analysis of its T dependence in an itinerant nearly antiferromagnetic Fermi liquid model evi…
We present results of it ab initio LDA calculations of electronic structure of "next generation" layered ironpnictide High-Tc superconductor LiFeAs (Tc=18K). Obtained electronic structure of LiFeAs is very similar to recently studied ReOFeAs (Re=La,Ce,Pr,Nd,Sm) and AFe2As2 (A=Ba,Sr) compounds. Namely close to the Fermi level its electronic properties are also determined ma inly by Fe 3d-orbitals of FeAs4 two-dimensional layers. Band dispersions of LiFeAs are very similar to the LaOFeAs and BaFe2As2 systems as well as the shape of the Fe-3d density o f states and Fermi surface.
We use transport, inelastic neutron scattering, and angle resolved photoemission experiments to demonstrate that the stoichiometric LiFeAs is an intrinsically electron-overdoped superconductor similar to those of the electron-overdoped NaFe1-xTxAs and BaFe2-xTxAs2 (T = Co,Ni). Furthermore, we show that although transport properties of the stoichiometric superconducting LiFeAs and Li-deficient nonsuperconducting Li1-xFeAs are different, their electronic and magnetic properties are rather similar. Therefore, the nonsuperconducting Li1-xFeAs is also in the electron overdoped regime, where small L…
The effect of hydrostatic pressure on the superconductivity in LiFeAs is investigated up to 1.8 GPa. The superconducting transition temperature, T_c, decreases linearly with pressure at a rate of 1.5 K/GPa. The negative pressure coefficient of T_c and the high ambient pressure T_c indicate that LiFeAs is the high-pressure analogue of the isoelectronic SrFe_2As_2 and BaFe_2As_2.
We use neutron scattering to study vanadium (hole)-doped LiFe$_{1-x}$V$_x$As. In the undoped state, LiFeAs exhibits superconductivity at $T_c=18$ K and transverse incommensurate spin excitations similar to electron overdoped iron pnictides. Upon vanadium-doping to form LiFe$_{0.955}$V$_{0.045}$, the transverse incommensurate spin excitations in LiFeAs transform into longitudinally elongated in a similar fashion as that of potassium (hole) doped Ba$_{0.7}$K$_{0.3}$Fe$_2$As$_2$, but with dramatically enhanced magnetic scattering and elimination of superconductivity. This is different from the su…
We report fully momentum dependent, self-consistent calculations of the gap symmetry, Fermi surface (FS) anisotropy and Tc of superconducting (SC) LiFeAs using the experimental band structure and a realistic small-q electron phonon interaction within the framework of Migdal-Eliashberg theory. In the stoichiometric regime, we find the exact s++ gap as reported by ARPES. For slight deviations from stoichiometry towards electron doping, we find that a chiral triplet p_x+ip_y state stabilizes near Tc and that at lower temperatures a transition from the triplet to singlet s+- SC takes place. Furthe…
The Cu substitution effect on the superconductivity of LiFeAs has been studied in comparison with Co/Ni substitution. It is found that the shrinking rate of the lattice parameter c for Cu substitution is much smaller than that of Co/Ni substitution. This is in conjugation with the observation of ARPES that shows almost the same electron and hole Fermi surfaces (FSs) size for undoped and Cu substituted LiFeAs sample except for a very small hole band sinking below Fermi level with doping, indicating little doping effect at Fermi surface by Cu substitution, in sharp contrast to the much effective…
In order to unravel a role of doping in the iron-based superconductors, we investigated the in-plane resistivity for BaFe$_2$As$_2$ doped at either of the three different lattice sites, Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$, BaFe$_2$(As$_{1-x}$P$_x$)$_2$, and Ba$_{1-x}$K$_x$Fe$_2$As$_2$, focusing on the doping effect in the low-temperature antiferromagnetic/orthorhombic (AFO) phase. A major role of doping in the high-temperature paramagnetic/tetragonal (PT) phase is known to change the Fermi surface by supplying charge carriers or by exerting chemical pressure. In the AFO phase, we found a clear corr…
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 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…
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…
We report on the systematic evolution of vortex pinning behavior in isovalent doped single crystals of BaFe2(As1-xPx)2. Proceeding from optimal doped to ovedoped samples, we find a clear transfor- mation of the magnetization hysteresis from a fishtail behavior to a distinct peak effect followed by a reversible magnetization and Bean Livingston surface barriers. Strong point pinning dominates the vortex behavior at low fields whereas weak collective pinning determines the behavior at higher fields. In addition to doping effects, we show that particle irradiation by energetic protons can tune vo…
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$15 K. Although superconductivity appears to co-exist with static antiferromagnetic order from transport and neutron diffraction measurement, inelastic neutron scattering experiments reveal that magnetic excitations do not respond to superconductivity. Instead, the effect of elect…
Electron doping of a 122-type iron pnictide BaFe2As2 by substituting the Ba site with an aliovalent ion (indirect doping), which had been unsuccessful by conventional solid-state synthesis methods, was achieved by a non-equilibrium film growth process. The substitution with La was substantiated by a systematic shrinkage of the c-axis lattice parameter due to the smaller ionic radius of La3+ than that of Ba2+. A negative Hall coefficient indicated that the majority carriers were electrons, as is consistent with this aliovalent ion doping. The La substitution suppressed an antiferromagnetic tran…
The recently discovered FeAs-based superconductors are a new, promising set of materials for both technological as well as basic research. They offer transition temperatures as high as 55 K as well as essentially isotropic and extremely large upper, superconducting critical fields in excess of 40 T at 20 K. In addition they may well provide insight into exotic superconductivity that extends beyond just FeAs-based superconductivity, perhaps even shedding light on the still perplexing CuO-based high-Tc materials. Whereas superconductivity can be induced in the RFeAsO (R = rare earth) and AEFe2As…
Employing virtual crystal approximation and super-cell methods for doping, we have performed a comparative study of the electronic structures of various doped BaFe$_2$As$_2$ materials by first principles simulations. Both of these methods give rise to a similar density of states and band structures in case of hole doping (K doping in Ba site) and iso-electronic P doping in As site. But in case of electron doped systems with higher doping concentration, electronic structures, calculated using virtual crystal approximation approach deviates from that of the super-cell method. On the other hand i…
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…
The effect of K, Co and P dopings on the lattice dynamics in the BaFe$_2$As$_2$ system is studied by infrared spectroscopy. We focus on the phonon at $\sim$ 253 cm$^{-1}$, the highest energy in-plane infrared-active Fe-As mode in BaFe$_2$As$_2$. Our studies show that the Co and P dopings lead to a blue shift of this phonon in frequency, which can be simply interpreted by the change of lattice parameters induced by doping. In sharp contrast, an unusual red shift of the same mode was observed in the K-doped compound, at odds with the above explanation. This anomalous behavior in K-doped BaFe$_2$…
The normal-state charge transport is studied systematically in high-quality single crystals of BaFe$_2$(As$_{1-x}$P$_x$)$_2$ ($0 \leq x \leq 0.71$). By substituting isovalent P for As, the spin-density-wave (SDW) state is suppressed and the dome-shaped superconducting phase ($T_c \lesssim 31$ K) appears. Near the SDW end point ($x\approx0.3$), we observe striking linear temperature ($T$) dependence of resistivity in a wide $T$-range, and remarkable low-$T$ enhancement of Hall coefficient magnitude from the carrier number estimates. We also find that the magnetoresistance apparently violates th…
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$0.0315
57Fe Mossbauer spectroscopy measurements are presented in the underdoped Ba(Fe{1-x}Cox)2As2 series for x=0.014 (T_c < 1.4K) and x=0.03 and 0.045 (T_c ~ 2 and 12K respectively). The spectral shapes in the so-called spin-density wave (SDW) phase are interpreted in terms of incommensurate modulation of the magnetic structure, and allow the shape of the modulation to be determined. In undoped BaFe2As2, the magnetic structure is commensurate, and we find that incommensurability is present at the lowest doping level (x=0.014). As Co doping increases, the low temperature modulation progressively lose…
We use transport and magnetization measurements to study the effect of Cr-doping to the phase diagram of the electron-doped superconducting BaFe2-xNixAs2 iron pnictides. In principle, adding Cr to electron-doped BaFe2-xNixAs2 should be equivalent to the effect of hole-doping. However, we find that Cr doping suppresses superconductivity via impurity effect, while not affecting the normal state resistivity above 100 K. We establish the phase diagram of Cr-doped BaFe2-x-yNixCryAs2 iron pnictides, and demonstrate that Cr-doping near optimal superconductivity restore the long-range antiferromagneti…
Fe-K$_β$ X-ray emission spectroscopy measurements reveal an asymmetric doping dependence of the magnetic moments $μ_\text{bare}$ in electron- and hole-doped BaFe$_{2}$As$_{2}$. At low temperature, $μ_\text{bare}$ is nearly constant in hole-doped samples, whereas it decreases upon electron doping. Increasing temperature substantially enhances $μ_\text{bare}$ in the hole-doped region, which is naturally explained by the theoretically predicted crossover into a spin-frozen state. Our measurements demonstrate the importance of Hund's coupling and electronic correlations, especially for hole-doped …
Single crystals of Ba$_{1-x}$Na$_x$Fe$_2$As$_2$ with $x$ = 0, 0.25, 0.35, 0.4 were grown using a self-flux high temperature solution growth technique. The superconducting and normal state properties were studied by temperature dependent magnetic susceptibility, electrical resistivity and specific heat revealing that the magnetic and structural transition is rapidly suppressed upon Na-substitution at the Ba-site in BaFe$_2$As$_2$, giving rise to superconductivity. A superconducting transition as high as 34 K is reached for a Na-content of $x$=0.4. The positive Hall coefficient confirms that the…
The superconductivity in high temperature superconductors ordinarily arises when doped with hetero-valent ions that introduce charge carriers. However, in ferropnictides, "iso-valent" doping, which is generally believed not to introduce charge carriers, can induce superconductivity as well. Moreover, unlike other ferropnictides, the superconducting gap in BaFe2(As1-xPx)2 has been found to contain nodal lines. The exact nature of the "iso-valent" doping and nodal gap here are key open issues in building a comprehensive picture of the iron-based high temperature superconductors. With angle-resol…
We calculate the effect of local magnetic moments on the electron-phonon coupling in BaFe$_{2}$As$_{2}+δ$ using the density functional perturbation theory. We show that the magnetism enhances the total electron-phonon coupling by $\sim 50%$, up to $λ\lesssim 0.35$, still not enough to explain the high critical temperature, but strong enough to have a non-negligible effect on superconductivity, for instance, by frustrating the coupling with spin fluctuations and inducing order parameter nodes. The enhancement comes mostly from a renormalization of the electron-phonon matrix elements. We also in…
A series of high quality BaFe$_{2-x}$Ni$_x$As$_2$ pnictide superconductors were studied using magnetic relaxation and isothermal magnetic measurements in order to study the second magnetization peak (SMP) and critical current behaviour in Ni-doped 122 family. The temperature dependence of the magnetic relaxation rate suggests a pinning crossover, whereas, it's magnetic field dependence hints a vortex-lattice structural phase-transition. The activation energy ($U$) estimated using the magnetic relaxation data was analyzed in detail for slightly-underdoped, slightly-overdoped and an overdoped sa…
A series of 122 phase BaFe$_{2-x}$Ni$_x$As$_2$ ($x$ = 0, 0.055, 0.096, 0.18, 0.23) single crystals were grown by self flux method and a dome-like Ni doping dependence of superconducting transition temperature is discovered. The transition temperature $T_c^{on}$ reaches a maximum of 20.5 K at $x$ = 0.096, and it drops to below 4 K as $x$ $\geq$ 0.23. The negative thermopower in the normal state indicates that electron-like charge carrier indeed dominates in this system. This Ni-doped system provides another example of superconductivity induced by electron doping in the 122 phase.
We report elastic neutron scattering and transport measurements on the Ni and Cr equivalently doped iron pnictide BaFe$_{2-2x}$Ni$_{x}$Cr$_{x}$As$_{2}$. Compared with the electron-doped BaFe$_{2-x}$Ni$_{x}$As$_{2}$, the long-range antiferromagnetic (AF) order in BaFe$_{2-2x}$Ni$_{x}$Cr$_{x}$As$_{2}$ is gradually suppressed with vanishing ordered moment and Néel temperature near $x= 0.20$ without the appearance of superconductivity. A detailed analysis on the transport properties of BaFe$_{2-x}$Ni$_{x}$As and BaFe$_{2-2x}$Ni$_{x}$Cr$_{x}$As$_{2}$ suggests that the non-Fermi-liquid behavior asso…
Recent experiments demonstrated that isovalent doping system gives the similar phase diagram as the heterovalent doped cases. For example, with the phosphorous (P)-doping, the magnetic order in BaFe$_{2}$(As$_{1-x}$P$_{x}$)$_{2}$ compound is first suppressed, then the superconductivity dome emerges to an extended doping region but eventually it disappears at large $x$. With the help of a minimal two-orbital model for both BaFe$_{2}$As$_{2}$ and BaFe$_{2}$P$_{2}$, together with the self-consistent lattice Bogoliubov-de Gennes (BdG) equation, we calculate the phase diagram against the P content …
The superconducting fluctuations well inside the normal state of Fe-based superconductors were studied through measurements of the in-plane paraconductivity and magnetoconductivity in high quality BaFe(2-x)NixAs2 crystals with doping levels from the optimal (x=0.10) up to the highly overdoped (x=0.20). These measurements, performed in magnetic fields up to 9 T perpendicular to the ab (Fe) layers, allowed a reliable check of the applicability to iron-based superconductors of Ginzburg-Landau approaches for 3D anisotropic compounds, even at high reduced temperatures and magnetic fields. Our resul…
We investigate the electronic specific heat of overdoped BaFe$_{2}$(As$_{1-x}$P$_{x}$)$_{2}$ single crystals in the superconducting state using high-resolution nanocalorimetry. From the measurements, we extract the doping dependence of the condensation energy, superconducting gap $Δ$, and related microscopic parameters. We find that the anomalous scaling of the specific heat jump $ΔC \propto T_{\mathrm{c}}^3$, found in many iron-based superconductors, in this system originates from a $T_\mathrm{c}$-dependent ratio $Δ/k_\mathrm{B}T_\mathrm{c}$ in combination with a doping-dependent density of s…
The electronic structure of BaFe2As2 doped with Co, Ni, and Cu has been studied by a variety of experimental and theoretical methods, but a clear picture of the dopant 3d states has not yet emerged. Herein we provide experimental evidence of the distribution of Co, Ni, and Cu 3d states in the valence band. We conclude that the Co and Ni 3d states provide additional free carriers to the Fermi level, while the Cu 3d states are found at the bottom of the valence band in a localized 3d10 shell. These findings help shed light on why superconductivity can occur in BaFe2As2 doped with Co and Ni but n…
We report a systematic investigation on c-axis point-contact Andreev reflection (PCAR) in BaFe$_{2-x}$Ni$_x$As$_2$ superconducting single crystals from underdoped to overdoped regions (0.075 $\leq x\leq 0.15$). At optimal doping ($x=0.1$) the PCAR spectrum feature the structures of two superconducting gap and electron-boson coupling mode. In the $s\pm$ scenario, quantitative analysis using a generalized Blonder-Tinkham-Klapwijk (BTK) formalism with two gaps: one isotropic and another angle dependent, suggest a nodeless state in strong-coupling limit with gap minima on the Fermi surfaces. Upon …
From a combination of high resolution angle-resolved photoemission spectroscopy and density functional calculations, we show that BaFe2As2 possesses essentially two-dimensional electronic states, with a strong change of orbital character of two of the Gamma-centered Fermi surfaces as a function of kz. Upon Co doping, the electronic states in the vicinity of the Fermi level take on increasingly three-dimensional character. Both the orbital variation with kz and the more three-dimensional nature of the doped compounds have important consequences for the nesting conditions and thus possibly also …
We have systematically studied the nematic fluctuations in the electron-doped iron-based superconductor BaFe$_{2-x}$Ni$_x$As$_2$ by measuring the in-plane resistance change under uniaxial pressure. While the nematic quantum critical point can be identified through the measurements along the (110) direction as studied previously, quantum and thermal critical fluctuations cannot be distinguished due to similar Curie-Weiss-like behaviors. Here we find that a sizable pressure-dependent resistivity along the (100) direction is present in all doping levels, which is against the simple picture of an …
We report $^{75}$As NMR measurements in BaFe$_2$As$_2$ doped with Ni. Like Co, Ni doping suppresses the antiferromagnetic and structural phase transitions and gives rise to superconductivity for sufficiently large Ni doping. The spin lattice relaxation rate diverges at $T_N$, with a critical exponent consistent with 3D ordering of local moments. In the ordered state the spectra quickly broaden inhomogeneously with doping. We extract the average size of the ordered moment as a function of doping, and show that a model in which the order remains commensurate but with local amplitude variations i…
Superconductivity up to 30 K in charge neutrally doped BaFe2[As(1-x)P(x)]2 has been ascribed to chemical pressure, caused by the shrinking unit cell. But the latter induces no superconductivity in [Ba(1-x)Sr(x)]Fe2As2 in spite of the same volume range. We show that the spin-density-wave (SDW) state of BaFe2As2 becomes suppressed in BaFe2[As(1-x)P(x)]2 by a subtle reorganization of the crystal structure, where arsenic and phosphorus are located at different coordinates z(As), z(P). High-resolution X-ray diffraction experiments with BaFe2[As(1-x)P(x)]2 single crystals reveal almost unchanged Fe-…
The structure and electronic order at the cleaved (001) surfaces of the newly-discovered pnictide superconductors BaFe$_{2-x}$Co$_{x}$As$_{2}$ with x ranging from 0 to 0.32 are systematically investigated by scanning tunneling microscopy. A $\sqrt{2}\times\sqrt{2}$ surface structure is revealed for all the compounds, and is identified to be Ba layer with half Ba atoms lifted-off by combination with theoretical simulation. A universal short-range charge order is observed at this $\sqrt{2}\times\sqrt{2}$ surface associated with an energy gap of about 30 meV for all the compounds.
We report comprehensive temperature and doping-dependences of the Raman scattering spectra for $\mathrm{BaFe_{2}}(\mathrm{As}_{1-x}\mathrm{P}_{x}\mathrm{)_{2}}$ ($x =$ 0, 0.07, 0.24, 0.32, and 0.38), focusing on the nematic fluctuation and the superconducting responses. With increasing $x$, the bare nematic transition temperature estimated from the Raman spectra reaches $T =$ 0 K at the optimal doping, which indicates a quantum critical point (QCP) at this composition. In the superconducting compositions, in addition to the pair breaking peaks observed in the $A_{\mathrm{1g}}$ and $B_{\mathrm{…
We present the ultra-low-temperature heat transport study of iron-based superconductors Ba(Fe$_{1-x}$Ru$_x$)$_2$As$_2$ and BaFe$_2$(As$_{1-x}$P$_x$)$_2$. For optimally doped Ba(Fe$_{0.64}$Ru$_{0.36}$)$_2$As$_2$, a large residual linear term $κ_0/T$ at zero field and a $\sqrt{H}$ dependence of $κ_0(H)/T$ are observed, which provide strong evidences for nodes in the superconducting gap. This result demonstrates that the isovalent Ru doping can also induce nodal superconductivity, as P does in BaFe$_2$(As$_{0.67}$P$_{0.33}$)$_2$. Furthermore, in underdoped Ba(Fe$_{0.77}$Ru$_{0.23}$)$_2$As$_2$ and…
We report on specific heat measurements on clean overdoped $\mathrm{BaFe_{2}(As_{1-x}P_x)_2}$ single crystals performed with a high resolution membrane-based nanocalorimeter. A nonzero residual electronic specific heat coefficient at zero temperature $γ_\mathrm{r}={C/T}|_{T \to 0}$ is seen for all doping compositions, indicating a considerable fraction of the Fermi surface ungapped or having very deep minima. The remaining superconducting electronic specific heat is analyzed through a two-band s-wave $α$ model in order to investigate the gap structure. Close to optimal doping we detect a singl…
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 …
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…
Within the BaFe2As2 crystal lattice, we partially substitute thallium for barium and report the effects of interlayer coupling in Ba1-xTlxFe2As2 crystals. We demonstrate the unusual effects of magneto-elastic coupling and charge doping in this iron-arsenide material, whereby Neel temperature rises with small x, and then falls with additional x. Specifically, we find that Neel and structural transitions in BaFe2As2 (TN =Ts= 133 K) increase for x=0.05 (TN = 138 K, Ts = 140 K) from magnetization, heat capacity, resistivity, and neutron diffraction measurements. Evidence from single crystal X-ray …
We studied the relationship between the charge doping and the correlation, and its effects on the spectral function of the BaFe$_2$As$_2$ compound in the framework of the density functional theory combined with the dynamical mean field theory (DFT+DMFT). The calculated mass enhancements showed that the electronic correlation varies systematically from weak to strong when moving from the heavily electron-doped regime to the heavily hole-doped one. Since the compound has a multi-orbital nature, the correlation is orbital-dependent and it increases as hole-doping increases. The Fe-3d$_{xy}$ (xy) …
The effects of internal chemical pressure on electron doped iron arsenide superconductors are studied in the series Ba(Fe(1-y)Coy)2(As(1-x)Px)2. Combinations of both dopants induce superconductivity also in such areas where only one would not suffice, and can likewise move the system into an overdoped state, while no higher critical temperature than 31 K in BaFe2(As(1-x)Px)2 was found. The phase diagram gives no evidence of holes in BaFe2(As(1-x)Px)2 as suggested by recent photoemission experiments. Chemical and physical pressure act similarly in Ba(Fe(1-y)Coy)2(As(1-x)Px)2, but our data revea…
We investigate the dual roles of a cobalt impurity in the Ba-122 ferropnictide superconductor in the state with coexisting collinear spin density wave (SDW) order as a dopant and as a scattering center, using first principles electronic structure methods. The Co atom is found to dope the FeAs plane where it is located with a single delocalized electron as expected, but also induces a strong perturbation of the SDW ground state of the system. This in turn induces a stripe-like modulation of the density of states in nearby planes which may be observable in STM experiments. The defect is found to…
We present results of LDA calculations (band structure, densities of states, Fermi surfaces) for possible iron based superconductor BaFe2Se3 (Ba123) in normal (paramagnetic) phase. Results are briefly compared with similar data on prototype BaFe2As2 and (K,Cs)Fe2Se2 superconductors. Without doping this system is antiferromagnetic with T_N^{exp}~250K and rather complicated magnetic structure. Neutron diffraction experiments indicated the possibility of two possible spin structures (antiferromagnetically ordered "plaquettes" or "zigzags"), indistinguishable by neutron scattering. Using LSDA calc…
The upper critical field ($H_{c2}$) in superconducting BaFe$_{2-x}$Ni$_{x}$As$_2$ single crystals has been determined by magnetotransport measurements down to 0.6 K over the whole superconducting dome with $0.065 \leqslant x \leqslant 0.22$, both for the inter-plane ($H \parallel c$, $H_{c2}^{c}$) and in-plane ($H \parallel ab$, $H_{c2}^{ab}$) field directions in static magnetic fields up to 16 T and pulsed magnetic fields up to 60 T. The temperature dependence of $H_{c2}^{ab}$ follows the Werthamer-Helfand-Hohenberg (WHH) model incorporating orbital and spin paramagnetic effects, while $H_{c2…
The wave-vector (q) and doping dependences of the magnetic energy, iron moment, and effective exchange interactions in LaFeAsO, BaFe2As2, and SrFe2As2\ are studied by self-consistent LSDA calculations for co-planar spin spirals. For the undoped compounds, the calculated total energy, E(q), reaches its minimum at q corresponding to stripe anti-ferromagnetic order. In LaFeAsO, this minimum becomes flat already at low levels of electron-doping and shifts to an incommensurate q at delta=0.2, where delta is the number of additional electrons (delta>0) or holes (delta<0) per Fe. In BaFe2As2 and SrFe…
Using random-phase approximation spin-fluctuation theory, we study the influence of the hybridization between iron $d$-orbitals and pnictide $p$-orbitals on the superconducting pairing state in iron-based superconductors. The calculations are performed for a 16-orbital Hubbard-Hund tight-binding model of BaFe$_2$As$_2$ that includes the As-$p$ orbital degrees of freedom in addition to the Fe-$d$ orbitals and compared to calculations for a 10-orbital Fe-$d$ only model. In both models we find a leading $s^\pm$ pairing state and a subleading $d_ {x^2-y^2}$-wave state in the parent compound. Upon …
Superconducting and normal state transport properties in iron pnictides are sensitive to disorder and impurity scattering. By investigation of Ba(Fe1-xCox)2As2 thin films with varying Co concentration, we demonstrate that in the dirty limit the superconducting dome in the electronic phase diagram of Ba(Fe1-xCox)2As2 shifts towards lower doping concentrations, which differs significantly from observations in single crystals. We show that especially in the underdoped regime superconducting transition temperatures higher than 27 K are possible.
We report on the nonequilibrium quasiparticle dynamics in BaFe$_2$As$_2$ on both the hole doped (Ba$_{1-x}$K$_x$Fe$_2$As$_2$) and electron doped (BaFe$_{2-y}$Co$_y$As$_2$) sides of the phase diagram using ultrafast pump-probe spectroscopy. Below $T_c$, measurements conducted at low photoinjected quasiparticle densities in the optimally and overdoped Ba$_{1-x}$K$_x$Fe$_2$As$_2$ samples reveal two distinct relaxation processes: a fast component whose decay rate increases linearly with excitation density and a slow component with an excitation density independent decay rate. We argue that these t…
Based on first-principles FLAPW-GGA calculation, we have investigated electronic structure of newly discovered oxygen-free 38K superconductor Ba1-xKxFe2As2 in comparison with parent phase - tetragonal ternary iron arsenide BaFe2As2. The density of states, magnetic properties, near-Fermi bands compositions, together with Sommerfeld coefficients and molar Pauli paramagnetic susceptibility are evaluated. The results allow us to classify these systems as quasi-two-dimensional ionic metals, where the conduction is strongly anisotropic, only happening on the (Fe-As) layers. According to our calculat…
We examine theoretically the superconducting state of BaFe$_2$(As$_{1-x}$P$_x$)$_2$, an isovalent doping 122 iron pnictide superconductor. We construct a three dimensional ten orbital model from first principles band calculation, and investigate the superconducting gap within the spin fluctuation mediated pairing mechanism. The gap is basically $s\pm$, where the gap changes its sign between electron and hole Fermi surfaces, but three dimensional nodal structures appear in the largely warped hole Fermi surface having strong $Z^2/XZ/YZ$ orbital character. The present result, together with our pr…
We investigate the thermodynamic and transport properties of molybdenum-doped BaFe2As2 (122) crystals, the first report of hole doping using a 4d element. The chemical substitution of Mo in place of Fe is possible up to ~ 7%. For Ba(Fe1-xMox)2As2, the suppression rate of the magnetic transition temperature with x is the same as in 3d Cr-doped 122 and is independent of the unit cell changes. This illustrates that temperature-composition phase diagram for hole-doped 122 can be simply parameterized by x, similar to the electron-doped 122 systems found in literature. Compared to 122 with a coupled…
We present a detailed investigation of Ba(Fe0.65Ru0.35)2As2 by transport measurements and Angle Resolved photoemission spectroscopy. We observe that Fe and Ru orbitals hybridize to form a coherent electronic structure and that Ru does not induce doping. The number of holes and electrons, deduced from the area of the Fermi Surface pockets, are both about twice larger than in BaFe2As2. The contribution of both carriers to the transport is evidenced by a change of sign of the Hall coefficient with decreasing temperature. Fermi velocities increase significantly with respect to BaFe2As2, suggesting…
We present a systematic study on the heavily Cr doped iron pnictides BaFe$_{1.9-x}$Ni$_{0.1}$Cr$_{x}$As$_{2}$ by using elastic neutron scattering, high-resolution synchrotron X-ray diffraction (XRD), resistivity and Hall transport measurements. When the Cr concentration increases from $x=$ 0 to 0.8, neutron diffraction experiments suggest that the collinear antiferromagnetism persists in the whole doping range, where the Néel temperature $T_N$ coincides with the tetragonal-to-orthorhombic structural transition temperature $T_s$, and both of them keeps around 35 K. The magnetic ordered moment, …
