相关论文: Specific many-electron effects in X-ray spectra of…
The growing interest in using x-ray spectroscopy for refined materials characterization calls for accurate electronic-structure theory to interpret x-ray near-edge fine structure. In this work, we propose an efficient and unified framework…
CVV Auger electron spectra are calculated for a multi-band Hubbard model including correlations among the valence electrons as well as correlations between core and valence electrons. The interest is focused on the ferromagnetic…
Electron distributions produced by grazing impact of fast protons on Mg(0001), Cu(111), Ag(111) and Au(111) surfaces are investigated, focusing on the effects of the electronic band structure. The process is described within the…
We report the first direct observation of electron emission into the vacuum as a result of a VVV Auger transition resulting from the relaxation of a deep hole in the valence band. A beam of low energy (<1.25eV) positrons was used to deposit…
After two decades from the discovery of ferromagnetism in Mn-doped GaAs, its origin is still debated, and many doubts are related to the electronic structure. Here we report an experimental and theoretical study of the valence electron…
We calculate the spin- and temperature-dependent local density of states for ferromagnetic Ni in the presence of a core hole at a distinguished site in the lattice. Correlations among the valence electrons and between valence and core…
How atoms acquire three-dimensional bulk character is one of the fundamental questions in materials science. Before addressing this question, how atomic layers become a bulk crystal might give a hint to the answer. While atomically thin…
We present ab initio theory for electron reflection spectroscopy of few-layer graphene for arbitrary angles of incidence. The inelastic effects are included in a consistent way using the optical potential retrieved from ab initio…
Collective plasmon excitations in solids that result from the process of photoemission are an important area of fundamental research. In this study, we identify a significant number ($n$) of multiple bulk plasmons ($n\omega_p$) in the hard…
Atomic vacancies have a strong impact in the mechanical, electronic and magnetic properties of graphene-like materials. By artificially generating isolated vacancies on a graphite surface and measuring their local density of states on the…
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 report a novel mechanism, consisting of redistribution of valence electrons near the Fermi level, during interactions of intense femtosecond X-ray pulses with a Co/Pd multilayer. The changes in Co 3d valence shell occupation were…
Following recently published study of Prezhdo and coworkers (JPC Letters, 2014, 5, 4129-4133), we report a systematic investigation of how monovalent and divalent ions influence valence electronic structure of graphene. Pure density…
Supercell method is used to study the relaxation and screening effects during the Auger transition in metals. In order to make the interaction between the core-holes sited at different atoms negligible, the real metal is simulated by…
We theoretically investigate the effects of long-range disorder and electron-electron interactions on the optical properties of hexagonal armchair graphene quantum dots consisting of up to 10806 atoms. The numerical calculations are…
The graphene-insulator-semiconductor-structured electron source has garnered significant attention due to its high electron emission efficiency and highly monochromatic electron emission. Graphene, with its c-axis orientation and…
Richness and complexity of Raman spectra related to graphene materials is established from years to decades, with, among others: the well-known G, D, 2D,... bands plus a plethora of weaker bands related to disorder behavior, doping, stress,…
We propose a computationally simple model of Auger and APECS line shapes from open-band solids. Part of the intensity comes from the decay of unscreened core-holes and is obtained by the two-body Green's function $G^{(2)}_{\omega}$, as in…
The valence states of Mg-Al alloys are compared to those of reference materials (pure Mg and Al metals, and intermetallics). Two methods based on X-ray emission spectroscopy are proposed to determine the phases and their proportion: first,…
The full three dimensional dispersion of the pi-bands, Fermi velocities and effective masses are measured with angle resolved photoemission spectroscopy and compared to first-principles calculations. The band structure by density-functional…