Anisotropic atomic displacements, local orthorhombicity and anomalous local magnetic moment in Ba0.6K0.4Fe2As2 superconductor.

We have investigated the in-plane local structure of the Ba0.6K0.4Fe2As2 superconductor by polarized Fe K-edge extended X-ray absorption fine structure (EXAFS) measurements with temperature. The near neighbor bond distances and their stiffness, measured by polarized EXAFS in two orthogonal directions, are different suggesting in-plane anisotropy of the atomic displacements and local orthorhombicity in the title system. The X-ray absorption near edge structure (XANES) spectra reveal anisotropy of valence electronic structure that changes anomalously below ∼100 K. The local iron magnetic moment, measured by Fe Kß X-ray emission spectroscopy (XES), increases below the anomalous temperature and shows a decrease in the vicinity of the superconducting transition temperature (Tc ∼ 36 K). The results provide a clear evidence of coupled local lattice, electronic and magnetic degrees of freedom to induce possible nematic fluctuations in an optimally hole doped iron-based superconductor.

A study of temperature dependent local atomic displacements in a Ba(Fe(1-x)Co(x))2As2 superconductor.

We have studied the local structure of a Ba(Fe(1-x)Co(x))2As2 superconductor using temperature dependent extended X-ray absorption fine structure (EXAFS) measurements. Polarized EXAFS at the Fe K-edge on an optimally doped (x = 0.06) single crystal has permitted us to determine atomic displacements across the superconducting transition temperature (T(c)). The Fe-As bondlength hardly shows any change with temperature; however, the Fe-Fe sublattice reveals a sharp anomaly across T(c), indicated by a significant drop in mean square relative displacements, similar to the one known for cuprates and A15-type superconductors. We have also found a large atomic disorder around the substituted Co, revealed by polarized Co K-edge EXAFS measurements. The Co-Fe/Co bonds are more flexible than the Fe-Fe bonds with the As-height in Co-containing tetrahedra being larger than the one in FeAs4. The results suggest that the local Fe-Fe bondlength fluctuations and the atomic disorder in this sub-lattice should have some important role in the superconductivity of Ba(Fe(1-x)Co(x))2As2 pnictides.

The nanoscale structure and unoccupied valence electronic states in FeSe1-xTex chalcogenides probed by X-ray absorption measurements.

We have studied the nanoscale structure and unoccupied electronic states in FeSe1-xTex by a combined analysis of Se K, Te L1 and Fe K-edges X-ray absorption measurements. Extended X-ray absorption fine structure (EXAFS) results show that iron-chalcogen (Fe-Se and Fe-Te) distances in ternary FeSe1-xTex are similar to those measured for binary FeSe and FeTe. The local Fe-Se/Te distances determined by different absorption edges fit well in the characteristic Z-plot of random alloys, providing unambiguous support to the inhomogeneous nanoscale structure of the ternary FeSe1-xTex system. X-ray absorption near-edge structure (XANES) spectra reveal a gradual evolution of the unoccupied valence electronic states as a function of Te-substitution in FeSe1-xTex. The Fe 3d-Se 4p/Te 5p hybridization is found to decrease with Te-substitution, accompanied by an increase in unoccupied Se 4p states and a decrease in unoccupied Te 5p states. The results are discussed in the frame of local inhomogeneity in the FeSe1-xTex system driven by random alloying of Se/Te atoms.

Anisotropic Local Structure of SrFe2-xNixAs2 (x = 0.00, 0.16, and 0.23) Superconductor Probed by Polarized X-ray Absorption Fine Structure Measurements.

We have investigated the effect of the Ni substitution on the local structure and the valence electronic states of the SrFe2-xNixAs2 (x = 0.00, 0.16, and 0.23) superconductor with a multi-edge extended X-ray absorption fine structure (EXAFS) and X-ray absorption near edge structure (XANES) spectroscopy. The As K-edge and Fe K-edge EXAFS measurements in the two polarizations (E‖ab and E‖c) show a clear change in the local structure with Ni concentration. The near-neighbor bondlengths and the related mean-square relative displacements (MSRDs) decrease as the Ni content increases. The polarized XANES spectra at the As, Fe and Ni K edges reveal a systematic change in the anisotropy of the valence electronic structure. The results suggest that the quasi 2D electronic structure of this system tends to become more isotropic as the Ni content increases. The local structure and the valence electronic states are discussed in the frame of the evolving electronic transport of the SrFe2-xNixAs2 system.

Mn substitution effect on the local structure of La(Fe1-x Mn x )AsO studied by temperature dependent x-ray absorption measurements.

The local structure of La(Fe1-x Mn x )AsO has been investigated using temperature dependent Fe K-edge extended x-ray absorption fine structure (EXAFS) measurements. The EXAFS data reveal distinct behavior of Fe-As and Fe-Fe atomic displacements with a clear boundary between x ⩽ 0.02 and x > 0.02. The Fe-As bondlength shows a gradual thermal expansion while the Fe-Fe bond manifests a temperature dependent anomaly at ∼180 K for x > 0.02. It is interesting to find characteristically different nature of Fe-As and Fe-Fe bondlengths shown by the temperature dependent mean square relative displacements. Indeed, the Fe-As bond, stiffer than that of the Fe-Fe, gets softer for x ⩽ 0.02 and hardly shows any change for x > 0.02. On the other hand, Fe-Fe bond tends to be stiffer for x ⩽ 0.02 followed by a substantial softening for x > 0.02. Such a distinction has been seen also in the As K-edge x-ray absorption near edge structure, probing local geometry around As atom together with the valence electronic structure. The results suggest that local atomic displacements by Mn substitution inducing increased iron local magnetic moment that should be the main reason for its dramatic effect in iron-based superconductors.

Temperature dependent local atomic displacements in NaSn2As2 system.

NaSn2As2 is mechanically exfoliable layered van der Waals (vdW) Zintl phase that is getting interesting due to its low thermal conductivity and recently observed superconductivity. Here, we have investigated the temperature dependent local structure of NaSn2As2 by a combined analysis of As K-edge and Sn K-edge extended x-ray absorption fine structure measurements. The system is intrinsically disordered with the interatomic distances largely consistent to those estimated by average structure measurements. The stretching force constants of different bond distances have been determined using temperature dependent mean square relative displacements. The Sn-As distance is the strongest bond in this system, having covalent nature, unlike the weaker interlayer distances which are characterized by vdW type bonding. Among them, As-Na distance is slightly weaker than Sn-Sn(i) below ∼200 K and tends to get stronger above this temperature. The anomalous behavior of As-Na bond suggests that the mechanical exfoliation in this system is likely to be temperature dependent. The anomaly in the interlayer atomic correlations may be due to a charge density wave-like instability around this temperature, indicated by earlier experiments. The local structure and disorder are discussed in relation to the physical properties of NaSn2As2.

Role of the local structure in superconductivity of LaO0.5F0.5BiS2-x Se x system.

We have studied the local structure of LaO0.5F0.5BiS2-x Se x by Bi L1-edge extended x-ray absorption fine structure (EXAFS). We find a significant effect of Se substitution on the local atomic correlations with a gradual elongation of average in-plane Bi-S bondlength. The associated mean square relative displacement, measuring average local distortions in the BiS2 plane, hardly shows any change for small Se substitution, but decreases significantly for [Formula: see text]. The Se substitution appears to suppress the local distortions within the BiS2 plane that may optimize in-plane orbital hybridization and hence the superconductivity. The results suggest that the local structure of the BiS2-layer is one of the key ingredients to control the physical properties of the BiS2-based dichalcogenides.