Search results for "K-edge"
showing 10 items of 34 documents
Interpretation of the Ni K-edge EXAFS in nanocrystalline nickel oxide using molecular dynamics simulations
2011
Abstract Analysis of atomic structure at the nanoscale is a challenging task, complicated by relaxation phenomena and thermal disorder. In this work, the x-ray absorption spectroscopy at the Ni K-edge was used to address this problem in nanocrystalline NiO (nano-NiO) at 300 K. The analysis of the first two coordination shells using conventional two-shell single-scattering approximation allowed us to determine the expansion of the average lattice but contraction of the Ni―O bonds in the first coordination shell in nano-NiO in comparison with the bulk nickel oxide. The EXAFS signal generated within the first six coordination shells (up to ~ 6.5 A) was successfully interpreted using classical …
Oxygen K-edge XANES investigation of NicMg1−cO solid solutions
2005
A series of Ni(c)Mg(1-c)O solid solutions are characterized by means of synchrotron radiation X-ray diffraction and X-ray absorption near-edge-structure spectroscopy at oxygen K-edge (532 eV). A dramatic drop of the pre-edge peak intensity is observed in the Ni(c)Mg(1-c)O system upon dilution. It can be attributed to a decrease of 3d(8)(Ni(2+))-2p(O(2-)) mixing upon dilution with magnesium ions due to a decrease of the number of 3d vacancies as nickel ion is replaced by magnesium ion. Similarly, the decrease of the number of 4s and 4p vacancies also leads to a decrease of 4s4p(Ni(2+))-2p(O(2-)) hybridization, and hence a drop of intensities of features B and C. The features E and F are more…
Local disorder studied inSrTiO3at low temperature by EXAFS spectroscopy
1994
The temperature dependence of the local distortions in ${\mathrm{SrTiO}}_{3}$ has been studied by EXAFS spectroscopy at the titanium K edge (4982 eV). The oxygen-ion Debye-Waller factor ${\mathrm{\ensuremath{\sigma}}}_{0}^{2}$ has been determined from 4.5 to 240 K. The antiferrodistortive transition at 105 K is evidenced by a step in this Debye-Waller factor. At about 31 K, a maximum of ${\mathrm{\ensuremath{\sigma}}}_{0}^{2}$ is detected and the EXAFS oscillations due to the first oxygen shell increase. This is the signature of a maximum disorder in the lattice vibrations in this temperature range. A quasiharmonic model with a sinusoidal modulation of the Ti-O distance cannot account for t…
A Temperature-Dependent X-Ray Absorption Characterization of Test Filters for the ATHENA Mission X-IFU Instrument
2018
In order to work properly, the X-ray Integral Field Unit of the ATHENA mission requires a set of thermal filters that block the infrared radiation, preventing it to reach the detector. Each filter will be mounted and thermally anchored onto a shield of the multistage cryostat and will be kept at the specific temperature of the stage. On the other hand, the filters partially absorb X-rays, and their transmittance has to be carefully characterized. The effect of temperature on the absorption edges of the elements that make up the filters has not been investigated yet. Here, we report the results of a preliminary run on the optical transmission data around the edges of C, N, and O at different…
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2008
In this work we present an interpretation of experimental O K-edge x-ray absorption near edge structure (XANES) in perovskite-type WO3 and AWO3 compounds (A = H and Na) using three different first principles approaches: (i) fullmultiple- scattering (FMS) formalism (the real-space FEFF code), (ii) hybrid density functional theory (DFT) method with partial incorporation of exact Hartree-Fock exchange using formalism of the linear combination of atomic orbitals (LCAO) as implemented in the CRYSTAL code; (iii) plane-wave DFT method using formalism of the projectoraugmented waves (PAW) as implemented in the VASP code.
Ab initio calculations of the Ni K ‐edge XANES in Ni c Mg 1‐c O solid solutions
2005
An interpretation of the Ni K-edge X-ray absorption near edge structure (XANES) in pure NiO and NicMg1-cO solid solutions is given based on three types of ab initio theoretical calculations: the full-multiple-scattering (FMS) approach, the finite difference method (FDM) and the full potential linear muffin-tin orbital (FP-LMTO) method within the LSDA+U approach. The first two methods differ in the cluster potential approximation: the spherically symmetric muffin-tin potential is used in the FMS approach, whereas a non-muffin-tin numerical potential makes the core of the FDM. We found that the FMS and FDM techniques allow rather accurate description of the experimental XANES signal especiall…
Atomistic simulations of the FeK-edge EXAFS in FeF3using molecular dynamics and reverse Monte Carlo methods
2016
Atomistic simulations of the experimental Fe K-edge extended x-ray absorption fine structure (EXAFS) of rhombohedral (space group ) FeF3 at T = 300 K were performed using classical molecular dynamics and reverse Monte Carlo (RMC) methods. The use of two complementary theoretical approaches allowed us to account accurately for thermal disorder effects in EXAFS and to validate the developed force-field model, which was constructed as a sum of two-body Buckingham-type (Fe–F and F–F), three-body harmonic (Fe–F–Fe) and Coulomb potentials. We found that the shape of the Fe K-edge EXAFS spectrum of FeF3 is a more sensitive probe for the determination of potential parameters than the values of stru…
Interpretation of the Co K-edge EXAFS in LaCoO3 using molecular dynamics simulations
2011
Abstract Temperature dependent (180–400 K) Co K-edge EXAFS spectra from perovskite-type rhombohedral ( R 3 ¯ c ) LaCoO 3 have been successfully interpreted using a combination of classical NVT molecular dynamics (MD) and ab initio multiple-scattering (MS) theory. The method allowed us to account entirely for thermal disorder and to interpret reliably the contribution from the coordination shells beyond the first one into the total EXAFS spectrum taking into account many-body effects. The best agreement between experimental and configuration-averaged EXAFS spectra was obtained for pure ionic La 3+ and partially ionic Co 1.35+ and O 1.45− charges indicating the mixed ionic-covalent character …
Zn K-edge XANES in nanocrystalline ZnO
2007
Zn K-edge XANES in ZnO has been calculated within the full-multiple-scattering (FMS) and finite difference method (FDM) formalism using the ab initio FDMNES code. The influence of non-muffin-tin potential, bulk defects, surface termination and polarization effects on XANES has been analysed. The obtained theoretical results are compared with available experimental data for polycrystalline and nanocrystalline zinc oxide systems.
Ab initio molecular dynamics simulations of the Sc K-edge EXAFS of scandium trifluoride
2016
Scandium fluoride ScF3 has a simple cubic structure and attracts attention due to its large negative thermal expansion (NTE) over a wide range of temperatures (0-1100 K). In this study we present ab initio molecular dynamics (AIMD) simulations of ScF3 and their validation using the Sc K-edge EXAFS spectra in the temperature range from 300 K to 1000 K measured at the XAFS beamline of ELETTRA. The obtained results allow an assessement of the employed AIMD model and provide insight into the local structure and the lattice dynamics of ScF3 beyond the harmonic approximation. A strong anisotropy of the fluorine atom vibrations in the direction orthogonal to the -Sc-F-Sc- chain is observed. An exp…