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Register a new userSimultaneous multi-region background subtraction for core-level EEL spectra
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We present a multi-region extension of standard power-law background subtraction for core-level EEL spectra to improve the robustness of background removal. This method takes advantage of the post-edge shape of core-loss EEL edges to enable simultaneous and co-dependent fitting of pre- and post-edge background regions. This method also produces simultaneous and consistent background removal from multiple edges in a single EEL spectrum. The stability of this method with respect to the fitting energy window is also discussed.
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We calculate core-level spectra for pristine and doped free-standing graphene sheets. Instructions for how to perform the calculations are given in detail. Although pristine graphene is not metallic the core-level spectrum presents low-energy tailing which is characteristic of metallic systems. The peak shapes vary with doping level in a characteristic way. The spectra are compared to experiments and show good agreement. We compare to two different pristine samples and to one doped sample. The pristine samples are one with quasi-free-standing epitaxial graphene on SiC obtained by hydrogen intercalation and one with a suspended graphene sheet. The doped sample is a gold supported graphene sheet. The gold substrate acts as an acceptor so the graphene sheet gets p-doped.
We derive core-level spectra for doped free-standing bilayer graphene. Numerical results are presented for all nine combinations of the doping concentrations $10^{12}rm{cm}^{-2}$, $10^{13}rm{cm}^{-2}$, and $10^{14}rm{cm}^{-2}$ in the two graphene sheets and we compare the results to the reference spectra for monolayer graphene. We furthermore discuss the spectrum of single-particle inter-band and intra-band excitations in the $omega q$-plane, and show how the dispersion curves of the collective modes are modified in the bilayer system.
We employ few-femtosecond extreme ultraviolet (XUV) transient absorption spectroscopy to reveal simultaneously the intra- and interband carrier relaxation and the light-induced structural dynamics in nanoscale thin films of layered 2H-MoTe$_{2}$ semiconductor. By interrogating the valence electronic structure via localized Te 4$textit{d}$ (39-46 eV) and Mo 4$textit{p}$ (35-38 eV) core levels, the relaxation of the photoexcited hole distribution is directly observed in real time. We obtain hole thermalization and cooling times of 15$pm$5 fs and 380$pm$90 fs, respectively, and an electron-hole recombination time of 1.5$pm$0.1 ps. Furthermore, excitations of coherent out-of-plane A$_{1g}$ (5.1 THz) and in-plane E$_{1g}$ (3.7 THz) lattice vibrations are visualized through oscillations in the XUV absorption spectra. By comparison to Bethe-Salpeter equation simulations, the spectral changes are mapped to real-space excited-state displacements of the lattice along the dominant A$_{1g}$ coordinate. By directly and simultaneously probing the excited carrier distribution dynamics and accompanying femtosecond lattice displacement in 2H-MoTe$_{2}$ within a single experiment, our work provides a benchmark for understanding the interplay between electronic and structural dynamics in photoexcited nanomaterials.
Core-level shifts and core-hole screening effects in alloy formation are studied ``ab initio by constrained-density-functional total-energy calculations. For our case study, the ordered intermetallic alloy MgAu, final-state effects are essential to account for the experimental Mg 1s shift, while they are negligible for Au 4f. We explain the differences in the screening by analyzing the calculated charge density response to the core hole perturbation.
We present a hybrid approach for GW/Bethe-Salpeter Equation (BSE) calculations of core excitation spectra, including x-ray absorption (XAS), electron energy loss spectra (EELS), and non-resonant inelastic x-ray scattering (NRIXS). The method is based on {it ab initio} wavefunctions from the plane-wave pseudopotential code ABINIT; atomic core-level states and projector augmented wave (PAW) transition matrix elements; the NIST core-level BSE solver; and a many-pole GW self-energy model to account for final-state broadening and self-energy shifts. Multiplet effects are also accounted for. The approach is implemented using an interface dubbed OCEAN (Obtaining Core Excitations using ABINIT and NBSE). To demonstrate the utility of the code we present results for the K-edges in LiF as probed by XAS and NRIXS, the K-edges of KCl as probed by XAS, the Ti L_2,3-edge in SrTiO_3 as probed by XAS, and the Mg L_2,3-edge in MgO as probed by XAS. We compare the results to experiments and results obtained using other theoretical approaches.
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