相关论文: X-ray Absorption Near-Edge Structure calculations …

We develop a first-principles scheme based on the continued fraction approach an d ultrasoft pseudopotentials to calculate K-edge X-ray absorption spectra in solids. The method allows for calculations of K-edge X-ray absorption spectra in…

The near edge structure (XANES) in K-edge X-ray absorption spectroscopy (XAS) is a widely used tool for studying electronic and local structure in materials. The precise interpretation of these spectra with the help of calculations is hence…

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)…

X-ray absorption near edge structure (XANES) spectroscopy is a powerful technique for characterizing the chemical state and symmetry of individual elements within materials, but requires collecting data at many energy points which can be…

X-ray absorption spectroscopy is a premier element-specific technique for materials characterization. Specifically, the x-ray absorption near-edge structure (XANES) encodes important information about the local chemical environment of an…

With the examples of the C $K$-edge in graphite and the B $K$-edge in hexagonal BN, we demonstrate the impact of vibrational coupling and lattice distortions on the X-ray absorption near-edge structure (XANES) in 2D layered materials.…

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…

Electron energy loss near edge spectra (ELNES) has been calculated for two different Fe based superconducting material FeSe and FeTe using density functional theory (DFT). Fe K-edge absorption spectra consist of several features, origins of…

Interpretation of x-ray absorption near-edge structure (XANES) experiments is often done via analyzing the role of particular atoms in the formation of specific peaks in the calculated spectrum. Typically, this is achieved by calculating…

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…

This paper provides a brief overview of applications of advanced X-ray spectroscopic techniques that take advantage of the resonant inelastic X-ray scattering (RIXS) in the hard and tender x-ray range and have recently become available for…

In this paper, we propose a Bayesian spectral deconvolution considering the properties of peaks in different energy domains. Bayesian spectral deconvolution regresses spectral data into the sum of multiple basis functions. Conventional…

The local structure and chemical bonding in two-phase amorphous Cr$_{1-x}$C$_{x}$ nanocomposite thin films are investigated by Cr $K$-edge ($1s$) X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure…

We present an ab initio description of optical and shallow-core x-ray absorption spectroscopies in a unified formalism based on the pseudopotential plane-wave method at the level of the Bethe-Salpeter equation (BSE) within Green's functions…

Vibrationally resolved near-edge x-ray absorption spectra at the K-edge for a number of small molecules have been computed from anharmonic vibrational configuration interaction calculations of the Franck-Condon factors. The potential energy…

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…

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…

Fe K-edge and Se K-edge x-ray absorption near edge structure (XANES) measurements are used to study FeSe$_{1-x}$Te$_{x}$ electronic structure of chalcogenides. An intense Fe K-edge pre-edge peak due to Fe 1s$\to$3d (and admixed Se/Te $p$…

The lack of theoretical understanding of X-Ray Absorption Near Edge Structure (XANES) spectroscopy makes the development of analysis tools for its study a necessity. Here, an algorithm for judicious choice of local minima and maxima points…

Ca and S K-edge spectra of CaS are calculated by the full-potential Green's function multiple-scattering method, by the FLAPW method, and by the finite difference method. All three techniques lead to similar spectra. Some differences remain…