Related papers: Dynamic screening in L_2,3-shell transition metal …
The 2p-3d core hole interaction in the L2,3 absorption spectra of the 3d transition metals is treated within time-dependent density functional theory (TDDFT). A simple three-level model explains the origin of the strong deviations from the…
X-ray absorption spectroscopy is a well established tool for obtaining information about orbital and spin degrees of freedom in transition metal- and rare earth-compounds. For this purpose usually the dipole transitions of the L- (2p to 3d)…
We present a new theoretical approach to describe X-Ray absorption and Magnetic Circular Dichroism spectra in the presence of e-e correlation. Our approach provides an unified picture to include correlations in both charged and neutral…
Transition metals with their densely confined and strongly coupled valence electrons are key constituents of many materials with unconventional properties, such as high-Tc superconductors, Mott insulators and transition-metal…
We characterize experimentally and theoretically the high-energy dielectric screening properties of the prototypical correlated metal SrVO$_3$. The dynamical structure factor measured by inelastic x-ray scattering spectroscopy as a function…
We develop a technique based on density functional theory and the projector augmented wave method in order to obtain the x-ray absorption cross section at a general edge, both in the electric dipole and quadrupole approximations. The method…
Two-dimensional (2D) materials have received considerable attention as possible electrodes in Li-ion batteries (LIBs), although a deeper understanding of the Li adsorption behavior as well as broad screening of the materials space is still…
The Frenkel exciton model was adapted to describe X-ray absorption and resonant inelastic scattering spectra of polynuclear transition metal complexes by means of restricted active space self-consistent field method. The proposed approach…
The linear absorption spectra in monolayers of transition metal dichalcogenides show pronounced signatures of the exceptionally strong exciton-phonon interaction in these materials. To account for both exciton and phonon physics in such…
Angular dependent core-hole screening effects have been found in the cobalt K-edge x-ray absorption spectrum of LiCoO2, using high-resolution data and parameter-free GGA+U calculations. The Co 1s core-hole on the absorber causes strong…
X-ray absorption spectroscopy at the L-edge probes transitions of 2p-electrons into unoccupied d-states. Applied to transition metal atoms, this experimental technique can provide valuable information about the electronic structure of…
A general symmetry analysis of the optical conductivity or scattering tensor is used to rewrite the conductivity tensor as a sum of fundamental spectra multiplied by simple functions depending on the local magnetization direction. Using…
Transient X-ray absorption techniques can measure ultrafast dynamics of the elemental edges in a material or multiple layer junction, giving them immense potential for deconvoluting concurrent processes. However, the interpretation of the…
X-ray photoabsorption cross sections have been computed for all magnesium ions using the $R$-matrix method. A comparison with the other available data for Mg II-Mg X shows good qualitative agreement in the resultant resonance shapes.…
Modern X-ray spectroscopy has proven itself as a robust tool for probing the electronic structure of atoms in complex environments. Despite working on energy scales that are much larger than those corresponding to nuclear motions, taking…
We devise a theoretical description for the response of nitrogen molecules (N2) to ultrashort and intense x rays from the free electron laser (FEL) Linac Coherent Light Source (LCLS). We set out from a rate-equation description for the…
We describe a variational calculation for the problem of screening of a point charge in a layered correlated metal for dopings close to the Mott transition where the screening is non-linear due to the proximity to the incompressible…
A novel variational method is proposed for calculating the percolation threshold, the real-space structure, and the thermodynamical compressibility of a disordered two-dimensional electron liquid. Its high accuracy is verified against prior…
X-Ray transition energies and isotope shifts in heavy atoms are evaluated. The energy levels with vacancies in the inner shells are calculated within the approximation of the average of nonrelativistic configuration employing the…
Recent measurements of the reaction d(d,p)t in metallic environments at very low energies performed by different experimental groups point to an enhanced electron screening effect. However, the resulting screening energies differ strongly…