2023年7月15日 · In this study, we report high-resolution Ti K-edge XANES spectra of a number of Ti model compounds in which Ti is located in sites coordinated by 4, 5 and or 6 oxygens. We also present ab initio XANES calculations for various Ti-bearing model compounds, made using the high-order multiple-scattering ~MS! codes FEFF6 ~Ref. 6! and

1997年7月15日 · Experimental Ti -edge x-ray-absorption near-edge structure (XANES) spectra for a variety of Ti(IV)-bearing crystalline oxide model compounds are compared with those calculated using the ab initio multiple-scattering code FEFF7. A scattering-theoretic interpretation of various features in the experimental spectra, including pre-edge and main ...

2023年3月30日 · Reliable and reproducible computational XAS databases require systematic benchmark studies. In this work, we benchmarked Ti K-edge XAS simulations of ten representative Ti-O binary compounds, which we refer to as the Ti-O-10 dataset, using three state-of-the-art codes: xspectra, ocean and exciting.

2018年11月20日 · Therefore, to better constrain the oxidation state of Ti and its coordination chemistry during lunar magmatic processes, we report new X-ray absorption near edge structure (XANES) spectroscopy measurements for a wide range of minerals (pyroxene, olivine, Fe–Ti oxides) and basaltic melt compositions involved in partial melting of the lunar mantle.

2024年1月11日 · Reliable and reproducible computational XAS databases require systematic benchmark studies. In this paper, we benchmarked Ti K-edge XAS simulations of ten representative Ti-O binary compounds, which we refer to as the Ti-O-10 dataset, using three state-of-the-art codes: xspectra, ocean, and exciting.

2018年12月1日 · The electronic structures of stoichiometric, single phase, coarse-grained CaCu 3-x Ti 4-x Fe 2x O 12 (x = 0.0, 0.1, 0.3, 0.5 and 0.7) polycrystalline ceramics have been investigated using powerful X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopic measurements, performed near Ti L 3,2 ...

2015年2月4日 · In this work, X-ray absorption spectroscopy (XAS) at the Ti K-edge (4966 eV) was used to characterize the atomic-scale structure of a nonstoichiometric TiO 2–x thin film before and after annealing and for the first time after inclusion in a MIM device based on a Cr/Pt/TiO 2–x /Pt stack developed on an oxidized silicon wafer. The advantage ...

2006年11月15日 · X-ray absorption spectroscopy (XAS) is the ideal experimental method to provide direct information on local structure around the Ti dopant in Cr 2 O 3 and hence resolve the nature of the defect structure.

1997年3月1日 · Ti XANES and EXAFS were performed to determine the coordination environment of Ti in several Ti oxide standards with known structures and two unknowns with CsTiSi 2 O 6.5 composition, one amorphous and one fully crystalline.

XAS with surface-sensitive total-electron-yield (TEY) mode is a very powerful technique to probe the TiN surface, which quickly forms a few nanometers-thick native oxidation...