Extended Magnetic Dome Induced by Low Pressures in Superconducting FeSe1-x_\mathrm{1\text{-}x}Sx_\mathrm{x}

We report muon spin rotation ($\mu$SR) and magnetization measurements under pressure on Fe$_{1+\delta}$Se$_\mathrm{1\text{-}x}$S$_\mathrm{x}$ with x $\approx 0.11$.Above $p\approx0.6$ GPa we find microscopic coexistence of superconductivity with an extended dome of long range magnetic order that spans a pressure range between previously reported separated magnetic phases. The magnetism initially competes on an atomic scale with the coexisting superconductivity leading to a local maximum and minimum of the superconducting $T_\mathrm{c}(p)$. The maximum of $T_\mathrm{c}$ corresponds to the onset of magnetism while the minimum coincides with the pressure of strongest competition. A shift of the maximum of $T_\mathrm{c}(p)$ for a series of single crystals with x up to 0.14 roughly extrapolates to a putative magnetic and superconducting state at ambient pressure for x $\geq0.2$.Comment: 10 pages, 6 figures, including supplemental materia

Magnetic and superconducting transitions in Ba1−x_{1-x}Kx_xFe2_{2}As2_{2} studied by specific heat

We report on specific heat measurements in Ba$_{1-x}$K$_x$Fe$_{2}$As$_{2}$ ($x\le 0.6$). For the underdoped sample with $x=0.2$ both the spin-density-wave transition at $T = 100$ K and the superconducting transition at 23 K can be identified. The electronic contribution to the specific heat in the superconducting state for concentrations in the vicinity of optimal doping $x=0.4$ can be well described by a full single-gap within the BCS limit.Comment: 5 pages, 4 figures, 2 table

Correlation effects in Ni 3d states of LaNiPO

The electronic structure of the new superconducting material LaNiPO experimentally probed by soft X-ray spectroscopy and theoretically calculated by the combination of local density approximation with Dynamical Mean-Field Theory (LDA+DMFT) are compared herein. We have measured the Ni L2,3 X-ray emission (XES) and absorption (XAS) spectra which probe the occupied and unoccupied the Ni 3d states, respectively. In LaNiPO, the Ni 3d states are strongly renormalized by dynamical correlations and shifted about 1.5 eV lower in the valence band than the corresponding Fe 3d states in LaFeAsO. We further obtain a lower Hubbard band at -9 eV below the Fermi level in LaNiPO which bears striking resemblance to the lower Hubbard band in the correlated oxide NiO, while no such band is observed in LaFeAsO. These results are also supported by the intensity ratio between the transition metal L2 and L3 bands measured experimentally to be higher in LaNiPO than in LaFeAsO, indicating the presence of the stronger electron correlations in the Ni 3d states in LaNiPO in comparison with the Fe 3d states in LaFeAsO. These findings are in accordance with resonantly excited transition metal L3 X-ray emission spectra which probe occupied metal 3d-states and show the appearance of the lower Hubbard band in LaNiPO and NiO and its absence in LaFeAsO.Comment: 6 pages, 5 figure

Local structural studies of Ba1−x_{1-x}Kx_xFe2_2As2_2 using atomic pair distribution function analysis

Systematic local structural studies of Ba$_{1-x}$K$_x$Fe$_2$As$_2$ system are undertaken at room temperature using atomic pair distribution function (PDF) analysis. The local structure of the Ba$_{1-x}$K$_x$Fe$_2$As$_2$ is found to be well described by the long-range structure extracted from the diffraction experiments, but with anisotropic atomic vibrations of the constituent atoms ($U_{11}$ = $U_{22} \ne U_{33}$). The crystal unit cell parameters, the FeAs$_4$ tetrahedral angle and the pnictogen height above the Fe-plane are seen to show systematic evolution with K doping, underlining the importance of the structural changes, in addition to the charge doping, in determining the properties of Ba$_{1-x}$K$_x$Fe$_2$As$_2$

Electronic structure studies of BaFe2As2 by angle-resolved photoemission spectroscopy

We report high resolution angle-resolved photoemission spectroscopy (ARPES) studies of the electronic structure of BaFe$_2$As$_2$, which is one of the parent compounds of the Fe-pnictide superconductors. ARPES measurements have been performed at 20 K and 300 K, corresponding to the orthorhombic antiferromagnetic phase and the tetragonal paramagnetic phase, respectively. Photon energies between 30 and 175 eV and polarizations parallel and perpendicular to the scattering plane have been used. Measurements of the Fermi surface yield two hole pockets at the $\Gamma$-point and an electron pocket at each of the X-points. The topology of the pockets has been concluded from the dispersion of the spectral weight as a function of binding energy. Changes in the spectral weight at the Fermi level upon variation of the polarization of the incident photons yield important information on the orbital character of the states near the Fermi level. No differences in the electronic structure between 20 and 300 K could be resolved. The results are compared with density functional theory band structure calculations for the tetragonal paramagnetic phase.Comment: 11 pages, 5 figure

Superconductivity in Fluorine-Arsenide Sr_{1-x}La_xFeAsF

Since the discovery of superconductivity\cite{1} at 26 K in oxy-pnictide $LaFeAsO_{1-x}F_x$, enormous interests have been stimulated in the fields of condensed matter physics and material sciences. Among the five different structures in this broad type of superconductors\cite{2,3,4,5,6}, the ZrCuSiAs structure has received special attention since the $T_c$ has been quickly promoted to 55-56 K\cite{7,8,9,10,11} in fluorine doped oxy-pnictides REFeAsO (RE = rare earth elements). The superconductivity can also be induced by applying a high pressure to the undoped samples\cite{12,13}. The mechanism of superconductivity in the FeAs-based system remains unclear yet, but it turns out to be clear that any change to the structure or the building blocks will lead to a change of the superconducting transition temperatures. In this Letter, we report the fabrication of the new family of compounds, namely fluorine-arsenides DvFeAsF (Dv = divalent metals) with the ZrCuSiAs structure and with the new building block DvF instead of the REO (both the layers DvF and REO have the combined cation state of "+1"). The undoped parent phase has a Spin-Density-Wave like transition at about 173 K for SrFeAsF, 118 K for CaFeAsF and 153 K for EuFeAsF. By doping electrons into the system the resistivity anomaly associated with this SDW transition is suppressed and superconductivity appears at 32 K in the fluorine-arsenide Sr$_{1-x}$La$_x$FeAsF (x = 0.4). Our discovery here initiates a new method to obtain superconductors in the FeAs-based system.Comment: 11 pages, 4 figures, typos added, references added, and one figure adde

Contrast of LiFeAs with isostructural, isoelectronic, and non-superconducting MgFeGe

Stoichiometric LiFeAs at ambient pressure is an 18 K superconductor while isoelectronic MgFeGe is not, despite their extremely similar electronic structures. To investigate possible sources of this distinctively different superconducting behavior, we quantify the differences using first principles density functional theory, establishing first that the Fe total 3d occupations are identical in the two compounds. Individual 3d orbital occupations also differ very little ($\sim 0.01$). The differences in Fermi surfaces (FSs) do not seem significant; however a redistribution of bands just above the Fermi level does represent a possibly significant distinction. Because the bands and FSs of LiFeAs are less in agreement with experiment than for other iron-pnictides, we study the effects of additional exchange-correlations effects beyond GGA (the generalized gradient approximation) by applying the modified Becke-Johnson potential (mBJ) exchange potential, which gives much improved bandgaps in insulators compared to GGA and might be useful for semimetals such as the Fe-based superconductors. Overall, we conclude that the mBJ corrections do not improve the description of LiFeAs as compared to experiment

Distorted magnetic orders and electronic structures of tetragonal FeSe from first-principles

We use the state-of-the-arts density-functional-theory method to study various magnetic orders and their effects on the electronic structures of the FeSe. Our calculated results show that, for the spins of the single Fe layer, the striped antiferromagnetic orders with distortion are more favorable in total energy than the checkerboard antiferromagnetic orders with tetragonal symmetry, which is consistent with known experimental data, and the inter-layer magnetic interaction is very weak. We investigate the electronic structures and magnetic property of the distorted phases. We also present our calculated spin coupling constants and discuss the reduction of the Fe magnetic moment by quantum many-body effects. These results are useful to understand the structural, magnetic, and electronic properties of FeSe, and may have some helpful implications to other FeAs-based materials

Synthesis and Properties of CaFe2_2As2_2 Single Crystals

We report the synthesis and basic physical properties of single crystals of CaFe2As2, an isostructural compound to BaFe2As2 which has been recently doped to produce superconductivity. CaFe2As2 crystalizes in the ThCr2Si2 structure with lattice parameters a = 3.907(4) A and c = 11.69(2) A. Magnetic susceptibility, resistivity, and heat capacity all show a first order phase transition at T_0 171 K. The magnetic susceptibility is nearly isotropic from 2 K to 350 K. The heat capacity data gives a Sommerfeld coefficient of 8.2 +- 0.3 mJ/molK2, and does not reveal any evidence for the presence of high frequency (> 300 K) optical phonon modes. The Hall coefficient is negative below the transition indicating dominant n-type carriers.Comment: Published version, minor change