Atomic and itinerant effects at the transition metal x-ray absorption K-pre-edge exemplified in the case of V2_2O3_3

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) and M- (3d to 4f) edges are employed, whereas higher order transitions such as quadrupolar 1s to 3d in the K-edge are rarely studied in that respect. This is due to the fact that usually such quadrupolar transitions are overshadowed by dipole allowed 1s to 4p transitions and, hence, are visible only as minor features in the pre-edge region. Nonetheless, these features carry a lot of valuable information, similar to the dipole L-edge transition, which is not accessible in experiments under pressure due to the absorption of the diamond anvil pressurecell. We recently performed a theoretical and experimental analysis of such a situation for the metal insulator transition of (V(1-x)Crx)2O3. Since the importance of the orbital degrees of freedom in this transition is widely accepted, a thorough understanding of quadrupole transitions of the vanadium K-pre-edge provides crucial information about the underlying physics. Moreover, the lack of inversion symetry at the vanadium site leads to onsite mixing of vanadium 3d- and 4p- states and related quantum mechanical interferences between dipole and quadrupole transitions. Here we present a theoretical analysis of experimental high resolution x-ray absorption spectroscopy at the V pre-K edge measured in partial fluorescence yield mode for single crystals. We carried out density functional as well as configuration interaction calculations in order to capture effects coming from both, itinerant and atomic limits

Understanding the complex phase diagram of uranium: the role of electron-phonon coupling

We report an experimental determination of the dispersion of the soft phonon mode along [1,0,0] in uranium as a function of pressure. The energies of these phonons increase rapidly, with conventional behavior found by 20 GPa, as predicted by recent theory. New calculations demonstrate the strong pressure (and momentum) dependence of the electron-phonon coupling, whereas the Fermi-surface nesting is surprisingly independent of pressure. This allows a full understanding of the complex phase diagram of uranium, and the interplay between the charge-density wave and superconductivity

Resonant inelastic x-ray scattering in single-crystal superconducting PrFeAsO0.7

Resonant inelastic x-ray scattering (RIXS) spectra at the Fe K-edge were measured for a single crystal of the iron oxypnictide superconductor PrFeAsO0.7 (Tc=42 K). They disclose a weak, broad feature centered around 4.5 eV energy loss, which is slightly resonantly enhanced when the incident energy is tuned in the vicinity of the 4p white line. We tentatively ascribe it to the charge-transfer excitation between As 4p and Fe 3d.Comment: 2 pages, 2 figure

Inequivalent routes across the Mott transition in V2O3 explored by X-ray absorption

The changes in the electronic structure of V2O3 across the metal-insulator transition induced by temperature, doping and pressure are identified using high resolution x-ray absorption spectroscopy at the V pre K-edge. Contrary to what has been taken for granted so far, the metallic phase reached under pressure is shown to differ from the one obtained by changing doping or temperature. Using a novel computational scheme, we relate this effect to the role and occupancy of the a1g orbitals. This finding unveils the inequivalence of different routes across the Mott transition in V2O

The First Ultra-cool Brown Dwarf Discovered by the Wide-field Infrared Survey Explorer

We report the discovery of the first new ultra-cool brown dwarf (BDs) found with the Wide-field Infrared Survey Explorer (WISE). The object’s preliminary designation is WISEPC J045853.90+643451.9. Follow-up spectroscopy with the LUCIFER instrument on the Large Binocular Telescope indicates that it is a very late-type T dwarf with a spectral type approximately equal to T9. Fits to an IRTF/SpeX 0.8–2.5 μm spectrum to the model atmospheres of Marley and Saumon indicate an effective temperature of approximately 600 K as well as the presence of vertical mixing in its atmosphere. The new BD is easily detected by WISE, with a signal-to-noise ratio of ~36 at 4.6 μm. Current estimates place it at a distance of 6–10 pc. This object represents the first in what will likely be hundreds of nearby BDs found by WISE that will be suitable for follow-up observations, including those with the James Webb Space Telescope. One of the two primary scientific goals of the WISE mission is to find the coolest, closest stars to our Sun; the discovery of this new BD proves that WISE is capable of fulfilling this objective

a tool to disentangle overlapping core-excited states

We have measured resonant-Auger decay following Cl 1s−1 excitations in HCl and CH3Cl molecules, and extracted the pseudo-cross sections of different Cl 2p−2 final states. These cross sections show clear evidence of shake processes as well as contributions of electronic state-lifetime interference (ELI). To describe the spectra we developed a fit approach that takes into account ELI contributions and ultrafast nuclear dynamics in dissociative core-excited states. Using this approach we utilized the ELI contributions to obtain the intensity ratios of the overlapping states Cl 1s−14pπ/1s−14pσ in HCl and Cl 1s−14pe/1s−14pa1 in CH3Cl. The experimental value for HCl is compared with theoretical results showing satisfactory agreement