Simultaneous Surface Plasmon Resonance and X-ray Absorption Spectroscopy

We present here an experimental set-up to perform simultaneously measurements of surface plasmon resonance (SPR) and X-ray absorption spectroscopy (XAS) in a synchrotron beamline. The system allows measuring in situ and in real time the effect of X-ray irradiation on the SPR curves to explore the interaction of X-rays with matter. It is also possible to record XAS spectra while exciting SPR in order to detect the changes in the electronic configuration of thin films induced by the excitation of surface plasmons. Combined experiments recording simultaneously SPR and XAS curves while scanning different parameters can be carried out. The relative variations in the SPR and XAS spectra that can be detected with this set-up ranges from 10-3 to 10-5, depending on the particular experiment

Bethe-Salpeter Equation Calculations of Core Excitation Spectra

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

Phase stability and the arsenic vacancy defect in In_xGa_1-xAs

The introduction of defects, such as vacancies, into InxGa1-xAs can have a dramatic impact on the physical and electronic properties of the material. Here we employ ab initio simulations of quasirandom supercells to investigate the structure of InxGa1-xAs and then examine the energy and volume changes associated with the introduction of an arsenic vacancy defect. We predict that both defect energies and volumes for intermediate compositions of InxGa1-xAs differ significantly from what would be expected by assuming a simple linear interpolation of the end member defect energies/volumes

Photoemission and x-ray absorption spectroscopy study of electron-doped colossal magnetoresistance manganite: La0.7Ce0.3MnO3 film

The electronic structure of La0.7Ce0.3MnO3 (LCeMO) thin film has been investigated using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). The Ce 3d core-level PES and XAS spectra of LCeMO are very similar to those of CeO2, indicating that Ce ions are far from being trivalent. A very weak 4f resonance is observed around the Ce 4d $\to$ 4f absorption edge, suggesting that the localized Ce 4f states are almost empty in the ground state. The Mn 2p XAS spectrum reveals the existence of the Mn(2+) multiplet feature, confirming the Mn(2+)-Mn(3+) mixed-valent states of Mn ions in LCeMO. The measured Mn 3d PES/XAS spectra for LCeMO agrees reasonably well with the calculated Mn 3d PDOS using the LSDA+U method. The LSDA+U calculation predicts a half-metallic ground state for LCeMO.Comment: 7 pages, 7 figure

Mapping of AlxGa1–xAs band edges by ballistic electron emission spectroscopy

We have employed ballistic electron emission microscopy (BEEM) to study the energy positions in the conduction band of AlxGa1 – xAs. Epilayers of undoped AlxGa1 – xAs were grown by molecular beam epitaxy on conductive GaAs substrates. The Al composition x took on values of 0, 0.11, 0.19, 0.25, 0.50, 0.80 and 1 so that the material was examined in both the direct and indirect band gap regime. The AlxGa1 – xAs layer thickness was varied from 100 to 500 Å to ensure probing of bulk energy levels. Different capping layers and surface treatments were explored to prevent surface oxidation and examine Fermi level pinning at the cap layer/AlxGa1 – xAs interface. All samples were metallized ex situ with a 100 Å Au layer so that the final BEEM structure is of the form Au/capping layer/AlxGa1 – xAs/bulk GaAs. Notably we have measured the Schottky barrier height for Au on AlxGa1 – xAs. We have also probed the higher lying band edges such as the X point at low Al concentrations and the L point at high Al concentrations. Variations of these critical energy positions with Al composition x were mapped out in detail and compared with findings from other studies. Local variations of these energy positions were also examined and found to be on the order of 30–50 meV. The results of this study suggest that BEEM can provide accurate positions for multiple energy levels in a single semiconductor structure

Bands, resonances, edge singularities and excitons in core level spectroscopy investigated within the dynamical mean field theory

Using a recently developed impurity solver we exemplify how dynamical mean field theory captures band excitations, resonances, edge singularities and excitons in core level x-ray absorption (XAS) and core level photo electron spectroscopy (cPES) on metals, correlated metals and Mott insulators. Comparing XAS at different values of the core-valence interaction shows how the quasiparticle peak in the absence of core-valence interactions evolves into a resonance of similar shape, but different origin. Whereas XAS is rather insensitive to the metal insulator transition, cPES can be used, due to nonlocal screening, to measure the amount of local charge fluctuation

Hybridization between the conduction band and 3d orbitals in the oxide-based diluted magnetic semiconductor In2−x_{2-x}Vx_xO3_3

The electronic structure of In$_{2-x}$V$_x$O$_3$ ($x=0.08$) has been investigated using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). The V $2p$ core-level PES and XAS spectra revealed trivalent electronic state of the V ion, consistent with the substitution of the V ion for the In site. The V 3d partial density of states obtained by the resonant PES technique showed a sharp peak above the O $2p$ band. While the O $1s$ XAS spectrum of In$_{2-x}$V$_x$O$_3$ was similar to that of In$_2$O$_3$, there were differences in the In $3p$ and 3d XAS spectra between V-doped and pure In$_2$O$_3$. The observations give clear evidence for hybridization between the In conduction band and the V 3d orbitals in In$_{2-x}$V$_x$O$_3$.Comment: 5 pages, 4 figure

Polaronic effect in the x-ray absorption spectra of La1-x Ca x MnO3 manganites.

X-ray absorption spectroscopy (XAS) is performed to study changes in the electronic structures of colossal magnetoresistance (CMR) and charged ordered (CO) La1-x Ca x MnO3 manganites with respect to temperature. The pre-edge features in O and Mn K-edge XAS spectra, which are highly sensitive to the local distortion of MnO6 octahedral, exhibit contrasting temperature dependence between CMR and CO samples. The seemingly counter-intuitive XAS temperature dependence can be reconciled in the context of polarons. These results help identify the most relevant orbital states associated with polarons and highlight the crucial role played by polarons in understanding the electronic structures of manganites

Doping Dependence of the Electronic Structure of Ba_{1-x}K_{x}BiO_{3} Studied by X-Ray Absorption Spectroscopy

We have performed x-ray absorption spectroscopy (XAS) and x-ray photoemission spectroscopy (XPS) studies of single crystal Ba_{1-x}K_{x}BiO_{3} (BKBO) covering the whole composition range $0 \leq x \leq 0.60$. Several features in the oxygen 1\textit{s} core XAS spectra show systematic changes with $x$. Spectral weight around the absorption threshold increases with hole doping and shows a finite jump between $x=0.30$ and 0.40, which signals the metal-insulator transition. We have compared the obtained results with band-structure calculations. Comparison with the XAS results of BaPb_{1-x}Bi_{x}O_{3} has revealed quite different doping dependences between BKBO and BPBO. We have also observed systematic core-level shifts in the XPS spectra as well as in the XAS threshold as functions of $x$, which can be attributed to a chemical potential shift accompanying the hole doping. The observed chemical potential shift is found to be slower than that predicted by the rigid band model based on the band-structure calculations.Comment: 8 pages, 8 figures include