Topic
XANES
About: XANES is a research topic. Over the lifetime, 7737 publications have been published within this topic receiving 188032 citations.
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TL;DR: It was found that chemical shifts among different compounds were also reproduced by correcting the contribution of the excited pseudopotentials to the energy of the core orbital.
Abstract: Spectral features, chemical shifts, and absolute thresholds of electron energy loss near-edge structure (ELNES) and x-ray absorption near-edge structure (XANES) for selected compounds, i.e. TiO2 (rutile), TiO2 (anatase), SrTiO3, Ti2O3, Al2O3, AlN and β-Ga2O3, were calculated by a plane wave pseudopotential method. Experimental ELNES/XANES of those compounds were well reproduced when an excited pseudopotential, which includes a core hole, was used. In addition to the spectral features, it was found that chemical shifts among different compounds were also reproduced by correcting the contribution of the excited pseudopotentials to the energy of the core orbital.
93 citations
TL;DR: In this paper, X-ray diffraction (XRD), Rietveld refinements, micro-Raman (MR) spectroscopy and photoluminescence (PL) measurements were analyzed by MgTiO3 powders.
93 citations
TL;DR: In this article, the structure and electrochemical properties of LT-LiCoO 2 have been evaluated using Raman spectroscopy, X-ray absorption spectra and EXAFS.
93 citations
TL;DR: In this paper, simultaneous calculations of both K-edge x-ray-absorption near-edge structure (XANES) and ground-state electronic structure of $3d$ transition-metal oxides are presented.
Abstract: Simultaneous calculations of both K-edge x-ray-absorption near-edge structure (XANES) and ground-state electronic structure of $3d$ transition-metal oxides are presented. The calculations are based on a self-consistent one-electron real-space Green's-function approach, with many-body effects incorporated in terms of final-state potentials and a complex energy-dependent self-energy. The results are found to be in semiquantitative agreement with experiment at the metal K edges, except at the edge itself where a leading edge peak is found to be systematically low in intensity. A scattering theoretic interpretation is presented, which correlates the structure in the XANES with projected electronic density of states. This interpretation illustrates the crossover from a molecular orbital to a continuum resonance description of excited states. The importance of the core-hole potential in these calculations is also discussed.
93 citations
TL;DR: In this article, the pyrochlore Bi2Ir2O7 was obtained by a one-step hydrothermal synthesis route from aqueous sodium hydroxide solution of NaBiO3·2H2O and IrCl3·5H 2O in the presence of Na2O2.
Abstract: We present a detailed characterization of the pyrochlore Bi2Ir2O7 prepared by a one-step hydrothermal synthesis route from aqueous sodium hydroxide solution of NaBiO3·2H2O and IrCl3·5H2O in the presence of Na2O2 at 240 °C. Using 5 M NaOH solution as the reaction medium, a fine powder of polycrystalline Bi2Ir2O7 with an average crystal size of 10 nm and surface area of ∼46 m2 g–1 is produced. Structure refinement against powder neutron diffraction reveals a stoichiometric pyrochlore with no evidence for significant oxide-ion defects. X-ray absorption near-edge structure (XANES) spectra recorded at both metal LIII-edges show that, although Bi is present solely as Bi3+, there is evidence for the oxidation of iridium slightly beyond +4. This would suggest some surface oxidation of iridium, which is also shown by X-ray photoelectron spectroscopy (XPS) measurements. Magnetization data, as a function of temperature, show that the system is paramagnetic down to a temperature of 2 K, while the electrical conductiv...
93 citations