Related papers: Orbital breathing effects in the computation of x-…
We study how the Mott metal-insulator transition (MIT) is affected when we have to deal with electrons with different angular momentum quantum numbers. For that purpose we apply ab-initio quantum-chemical methods to lithium rings in order…
We have studied the Stark effect in the soft x-ray region for various small molecules by calculating the field-dependent x-ray absorption spectra. This effect is explained in terms of the response of molecular orbitals (core and valence),…
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…
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 investigate electronic excitations in La2-x(Br,Sr)xCuO4 using resonant inelastic x-ray scattering (RIXS) at the oxygen K edge. RIXS spectra of the hole-doped cuprates show clear momentum dependence below 1 eV. The spectral weight…
We present the expected X-ray polarization signal resulting from distant reprocessing material around black holes. Using a central isotropic power-law emission at the center of the simulated model, we add distant equatorial and axially…
Radiation of X-ray bursts and of accretion shocks in weakly magnetized neutron stars in low-mass X-ray binaries is produced in plane-parallel atmospheres dominated by electron scattering. We first discuss polarization produced by single…
X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) are powerful probes of electronic structure owing to their chemical and orbital selectivity. For powder samples, however, interpreting RIXS spectral…
Inelastic losses in core level x-ray spectra arise from many-body excitations, leading to broadening and damping as well as satellite peaks in x-ray photoemission (XPS) and x-ray absorption (XAS) spectra. Here we present a practical…
We examine x-ray scattering from an isolated organic molecule from the linear to nonlinear absorptiveregime. In the nonlinear regime, we explore the importance of both the elastic and inelastic channelsand observe the onset of nonlinear…
This dissertation elaborates on X-ray polarisation features of astrophysical environments near accreting black holes. Although the work was originally assigned to supermassive black holes in active galactic nuclei, the results are also…
We examine the momentum-dependent excitation spectra of indirect as well as direct resonant inelastic x-ray scattering (RIXS) processes in half-filled (extended) Hubbard rings. We determine the fundamental features of the groundstate RIXS…
The K-alpha resonance complexes in oxygen ions O I - O VI are theoretically computed and resonance oscillator strengths and wavelengths are presented. The highly resolved photoionization cross sections, with relativistic fine structure, are…
We report measured dipolar asymmetry ratios at the LIII edges of the heavy rare earth metals. The results are compared with a first principles calculation and excellent agreement is found. A simple model of the scattering is developed,…
The scattering by the inner accretion disk of X-ray radiation generated near the surface of a spinning neutron star in a low-mass X-ray binary (LMXB) has observable effects on the waveforms of millisecond X-ray flux oscillations produced…
The potential-energy and quadrupole-moment functions of the H$_2$ ground electronic state are well known in literature (Komasa et al., 2019; Wolniewicz et al., 1998), and the line list of the vibrational-rotational transitions was…
We present a new technique which allows the fully {\em ab initio} calculation of the chemical potential of a substitutional impurity in a high-temperature crystal, including harmonic and anharmonic lattice vibrations. The technique uses the…
Different computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C$_2$H$_2$ molecules. The computations are…
Characterization of the inner-shell decay processes in molecules containing heavy elements is key to understanding x-ray damage of molecules and materials and for medical applications with Auger-electron-emitting radionuclides. The 1s hole…
Measurements of thermal excitations of V-O and Y-Ba-Cu-O solid solutions have been performed by a method of inelastic neutron scattering for low-energy transfers range. Features at energy transfer about 3meV and about 5meV for V-O and…