相关论文: Advanced calculations of x-ray spectroscopies with…

There has been considerable interest in properties of condensed matter at finite temperature, including non-equilibrium behavior and extreme conditions up to the warm dense matter regime. Such behavior is encountered, e.g., in experimental…

X-ray absorption fine structure (XAFS) and x-ray emission spectroscopy (XES) are advanced x-ray spectroscopies that impact a wide range of disciplines. However, unlike the majority of other spectroscopic methods, XAFS and XES are…

We have recently demonstrated a very favorable, inexpensive modernization of lab-based x-ray absorption fine structure (XAFS) and high-resolution x-ray emission spectroscopy (XES) using only commercially-available optics and x-ray tube…

Optical constants characterize the interaction of materials with light and are important properties in material design. Here we present a Python-based Corvus workflow for simulations of full spectrum optical constants from the UV-VIS to…

This chapter introduces the use of X-ray absorption spectroscopy (XAS) in studying the local electronic and atomic structure of high-entropy materials. The element selectivity of XAS makes it particularly suitable to address the challenges…

{\it Ab initio} calculations of relativistic electron energy loss spectra (REELS) are carried out using a generalization of the real-space Green's function code FEFF8 which is applicable to general aperiodic materials. Our approach…

The interference between extrinsic and intrinsic losses in x-ray absorption fine structure (XAFS) is treated within a Green's function formalism, without explicit reference to final states. The approach makes use of a quasi-boson…

Recently developed instrumentation at the University of Washington has allowed for nonresonant x-ray emission spectra (XES) to be measured in a laboratory-setting with an inexpensive, easily operated system. We present a critical evaluation…

Time-resolved X-ray absorption spectroscopy (TR-XAS), based on laser-pump/X-ray probe method, is powerful in capturing the change of geometrical and electronic structure of the absorbing atom upon excitation. TR-XAS data analysis is…

We present a comprehensive computational framework for reproducing the full X-ray absorption fine structure (XAFS) through quantum-chemical simulations. The near-edge region is accurately captured using an efficient implementation of…

Widely employed Near-Edge X-Ray Absorption Fine Structure (NEXAFS) spectroscopy probes a system by excitation of core electrons to unoccupied states. A variety of different methodologies are available to simulate corresponding spectra from…

X-ray Absorption Near Edge Structure [XANES] of FePt nanoclusters has been studied using a full multiple scattering, self-consistent field [SCF], real-space Green`s function approach realized via the powerful ab initio FEFF8 code. One…

Fully relativistic calculations of radiative rates and electron impact excitation cross sections for Fe X are used to derive theoretical emission-line ratios involving transitions in the 174-366 A wavelength range. A comparison of these…

X-ray Absorption Spectroscopy (XAS) is a widely used X-ray diagnostic method. While synchrotrons have large communities of XAS users, its use on X-Ray Free Electron Lasers (XFEL) facilities has been rather limited. At a first glance, the…

X-ray absorption spectroscopy (XAS) is a powerful and well established technique with sensitivity to elemental and chemical composition. Despite these advantages, its implementation has not kept pace with the development of ultrafast pulsed…

A deep understanding of molecular photo-transformations is challenging because of the complex interaction between the configurations of electrons and nuclei. An initial optical excitation dissipates energy into electronic and structural…

Extended x-ray absorption fine-structure (EXAFS) data collected in the fluorescence mode are susceptible to an apparent amplitude reduction due to the self-absorption of the fluorescing photon by the sample before it reaches a detector.…

X-ray absorption spectroscopy (XAS) is a commonly-employed technique for characterizing functional materials. In particular, x-ray absorption near edge spectra (XANES) encodes local coordination and electronic information and machine…

We report the development of XASdb, a large database of computed reference X-ray absorption spectra (XAS), and a novel Ensemble-Learned Spectra IdEntification (ELSIE) algorithm for the matching of spectra. XASdb currently hosts more than…

VOXES is a Von Hamos X-ray spectrometer developed at the INFN National Laboratories of Frascati for high-resolution laboratory X-ray spectroscopy in the 5--20~keV range. It uses curved mosaic crystals and motorized positioning stages to…