L. Simonelli

Microscopic structure of water at elevated pressures and temperatures

We report on the microscopic structure of water at sub- and supercritical conditions studied using X-ray Raman spectroscopy, ab initio molecular dynamics simulations, and density functional theory. Systematic changes in the X-ray Raman spectra with increasing pressure and temperature are observed. Throughout the studied thermodynamic range, the experimental spectra can be interpreted with a structural model obtained from the molecular dynamics simulations. A spatial statistical analysis using Ripley’s K-function shows that this model is homogeneous on the nanometer length scale. According to the simulations, distortions of the hydrogen-bond network increase dramatically when temperature and pressure increase to the supercritical regime. In particular, the average number of hydrogen bonds per molecule decreases to ≈0.6 at 600 °C and p = 134 MPa.

Multiple-element spectrometer for non-resonant inelastic X-ray spectroscopy of electronic excitations

A multiple-analyser-crystal spectrometer for non-resonant inelastic X-ray scattering spectroscopy installed at beamline ID16 of the European Synchrotron Radiation Facility is presented. Nine analyser crystals with bending radii R = 1 m measure spectra for five different momentum transfer values simultaneously. Using a two-dimensional detector, the spectra given by all analysers can be treated individually. The spectrometer is based on a Rowland circle design with fixed Bragg angles of about 88 degrees . The energy resolution can be chosen between 30-2000 meV with typical incident-photon energies of 6-13 keV. The spectrometer is optimized for studies of valence and core electron excitations resolving both energy and momentum transfer.

Evidence of local structural inhomogeneity in FeSe 1 − x Te x from extended x-ray absorption fine structure

Local structure of FeSe(1-x)Te(x) has been studied by extended x-ray absorption fine-structure (EXAFS) measurements as a function of temperature. Combination of Se and Fe K edge EXAFS has permitted to quantify the local interatomic distances and their mean-square relative displacements. The Fe-Se and Fe-Te bond lengths in the ternary system are found to be very different from the average crystallographic Fe-Se/Te distance, and almost identical to the Fe-Se and Fe-Te distances for the binary FeSe and FeTe systems, indicating distinct site occupation by the Se and Te atoms. The results provide a clear evidence of local inhomogeneities and coexisting electronic components in the FeSe1-xTex, characterized by different local structural configurations, with direct implication on the fundamental electronic structure of these superconductors.

A study of the electronic structure of FeSe1 ? xTex chalcogenides by Fe and Se K-edge x-ray absorption near edge structure measurements

Fe K-edge and Se K-edge x-ray absorption near edge structure (XANES) measurements are used to study the FeSe(1 - x)Te(x) electronic structure of chalcogenides. An intense Fe K-edge pre-edge peak due to Fe 1s --> 3d (and admixed Se/Te p states) is observed, showing substantial change with Te substitution and x-ray polarization. The main white line peak in the Se K-edge XANES due to Se 1s --> 4p transition appears similar to the one expected for Se(2-) systems and changes with Te substitution. Polarization dependence reveals that unoccupied Se orbitals near the Fermi level have predominant p(x, y) character. The results provide key information on the hybridization of Fe 3d and chalcogen p states in the Fe-based chalcogenide superconductors.

Fe3+ spin transition in CaFe2O4 at high pressure

Abstract Single-crystal diffraction data collected for CaFe2O4 at high pressure reveal above 50 GPa an isosymmetric phase transition (i.e., no change in symmetry) marked by a volume decrease of 8.4%. X-ray emission spectroscopic data at ambient and high pressure confirm that the nature of the phase transition is related to the Fe3+ high-spin/low-spin transition. The bulk modulus K0 calculated with a Birch Murnaghan EoS (K′ = 4) is remarkably different [K0 = 159(2) GPa for CaFe2O4 “high spin” and K0 = 235(10) GPa for CaFe2O4 “low spin”]. Crystal structure refinements reveal a decrease of 12% of the Fe3+ crystallographic site volume. The geometrical features of the low-spin Fe3+ crystallographic site at high pressure (bond lengths, volume) indicate a relevant decrease of Fe3+-O bond lengths, and the results are in agreement with tabulated values for crystal radii of Fe3+ in high- and low-spin state. The reduced crystal size of Fe3+ in the low-spin state suggest that in lower mantle assemblages, Fe3+ partitioning in crystallographic sites should be strongly affected by the iron spin state.

Uranium 5d-5f electric-multipole transitions probed by nonresonant inelastic x-ray scattering

Nonresonant inelastic x-ray scattering (NIXS) experiments have been performed to probe the

Local structure of ReFeAsO (Re=La, Pr, Nd, Sm) oxypnictides studied by Fe K-edge EXAFS

5d\text{\ensuremath{-}}5f

Effect of the hydrophobic alcohol chain length on the hydrogen-bond network of water.

electronic transitions at the uranium

Bimagnon studies in cuprates with resonant inelastic x-ray scattering at the O K edge. I. Assessment on La2CuO4 and comparison with the excitation at Cu L-3 and Cu K edges

{O}_{4,5}

Large local disorder in superconducting K0.8Fe1.6Se2 studied by extended x-ray absorption fine structure

absorption edges in several systems characterized by either a localized or itinerant character of the