相关论文: X-ray absorption branching ratio in actinides: LDA…

X-ray absorption spectroscopy (XAS) has gained popularity in recent years as it probes matter with high spatial and elemental sensitivity. However, the theoretical modelling of XAS is a challenging task since XAS spectra feature a fine…

The $5f$ states were probed in ThO$_2$ and U(VI) and U(V) oxides using x-ray absorption spectroscopy at the actinide $O_{4,5}$ edges. Measured data were analyzed by several approaches including atomic, crystal-field theory and the Anderson…

Probing vibronic coherence in molecules has been a central topic in ultrafast science, as it is an essential prerequisite to monitoring electronic motion. While experiments have demonstrated that attosecond transient absorption spectroscopy…

The debate whether uranium 5f electrons are closer to being localized or itinerant in the ferromagnetic compound UGa2 is not yet fully settled. The experimentally determined magnetic moments are large, approximately 3 Bohr magnetons,…

X-ray absorption spectroscopy (XAS) is widely employed for structure characterization of graphitic carbon nitride (g-C$_3$N$_4$) and its composites. Nevertheless, even for pure g-C$_3$N$_4$, discrepancies in energy and profile exist across…

We study $1s$ and $2p$ hard x-ray photoemission spectra (XPS) in a series of late transition metal oxides: Fe$_2$O$_3$ (3$d^{5}$), FeTiO$_3$ (3$d^{6}$), CoO (3$d^{7}$) and NiO (3$d^{8}$). The experimental spectra are analyzed with two…

X-ray absorption (XAS) and x-ray magnetic circular dichroism (XMCD) spectra at the L$_{2,3}$ edges of Mn in (Ge,Mn) compounds have been measured and are compared to the results of first principles calculation. Early \textit{ab initio}…

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 spectroscopy (XAS) Fe K-edge spectra of the FeSex (x=1-0.8) single crystals cleaved in situ in vacuum reveal characteristic Fe 4sp states, a lattice distortion and the Se K-edge spectra point to a strong Fe 3d-Se 4p…

We present a computational study of 2$p$ core-level X-ray photoemission spectra of transition metal monoxides MO (M=Ni, Co, Mn) and sesquioxides M$_2$O$_3$ (M=V, Cr, Fe) using a theoretical framework based on the local-density approximation…

Using density functional theory (DFT) methods, we have calculated X-ray absorption spectroscopy (XAS) and X-ray circular dichroism (XMCD) spectra in bulk and thin films of Fe$_3$GeTe$_2$, CrI$_3$, and CrGeTe$_3$. DFT+$U$ methods are…

A novel method and experimental configuration are proposed that allow the collection of high-quality X-ray absorption spectroscopy (XAS) data in transmission mode on a standard laboratory diffractometer. This configuration makes use of…

Exciton, trion and biexciton dephasing rates are measured within the inhomogeneous distribution of an InAs quantum dot (QD) ensemble using two-dimensional Fourier-transform spectroscopy. The dephasing rate of each excitonic state is similar…

We explore the possibility of resolving an image of a damped Lyman alpha (DLA) system in absorption against an extended, diffuse background X-ray source. Typical columns of neutral hydrogen in DLAs are high enough to block out up to ~30% of…

Actinide elements produce a plethora of interesting physical behaviors due to the 5f states. This review compiles and analyzes progress in understanding of the electronic and magnetic structure of the 5f states in actinide metals.…

We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…

We report a new theoretical method for X-ray absorption spectroscopy (XAS) in condensed matter which is based on the multi-channel multiple scattering theory of Natoli et al. and the eigen-channel R-matrix method. While the highly flexible…

We have used very deep XMM-Newton observations of the Chandra Deep Field-South to examine the spectral properties of the faint active galactic nucleus (AGN) population. Crucially, redshift measurements are available for 84% (259/309) of the…

Gas phase density-functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are reported for a data base of 98 ruthenium(II) polypyridine complexes. Comparison with X-ray crystal geometries and with experimental absorption…

X-ray absorption (XAS) and Resonant Inelastic X-ray Scattering (RIXS) spectra of LaPt$_2$Si$_2$ single crystal at the Si L and La N edges are presented. The data are interpreted in terms of density functional theory, showing that the Si…