Bimagnon studies in cuprates with Resonant Inelastic X-ray Scattering at the O K edge. I - An assessment on La2CuO4 and a comparison with the excitation at Cu L3 and Cu K edges

We assess the capabilities of magnetic Resonant Inelastic X-ray Scattering (RIXS) at the O $K$ edge in undoped cuprates by taking La_{2}CuO_{4} as a benchmark case, based on a series of RIXS measurements that we present here. By combining the experimental results with basic theory we point out the fingerprints of bimagnon in the O $K$ edge RIXS spectra. These are a dominant peak around 450 meV, the almost complete absence of dispersion both with $\pi$ and $\sigma$ polarization and the almost constant intensity vs. the transferred momentum with $\sigma$ polarization. This behavior is quite different from Cu $L_3$ edge RIXS giving a strongly dispersing bimagnon tending to zero at the center of the Brillouin zone. This is clearly shown by RIXS measurements at the Cu $L_3$ edge that we present. The Cu $L_3$ bimagnon spectra and those at Cu $K$ edge - both from the literature and from our data - however, have the same shape. These similarities and differences are understood in terms of different sampling of the bimagnon continuum. This panorama points out the unique possibilities offered by O $K$ RIXS in the study of magnetic excitations in cuprates near the center of the BZ

Li 1s core exciton in LiH studied by x-ray Raman scattering spectroscopy

The Li 1s core excitation spectra in LiH was studied by means of x-ray Raman scattering (XRS) spectroscopy in a wide range of momentum transfers q. The analysis of the near-edge region of the measured spectra in combination with q-dependent ab initio calculations of XRS spectra based on the Bethe-Salpeter equation (BSE) reveals that the prominent peak at the excitation onset arises from two main contributions, namely a pre-edge peak associated to a p-type core exciton and strong transitions to empty states near the bottom of the conduction band, which is in contrast to previous experimental studies that attributed that feature to a single excitonic peak. The p-like angular symmetry of the core exciton is supported by BSE calculations of the relative contributions to the XRS spectra from monopole and dipole transitions and by the observed decrease of its normalised intensity for increasing momentum transfers. Higher energy spectral features in the measured XRS spectra are well reproduced by BSE, as well as by real-space multiple-scattering calculations.Peer reviewe

Assessing temperature effects on multipole contributions and angular dependence in core-level spectroscopies

This study aims at assessing the thermal nuclei motion effects on the multipole transition channels involved in two core-level spectroscopies, x-ray absorption spectroscopy (XAS) and x-ray Raman scattering (XRS). Temperature effects on the 1s -> s monopole, 1s -> p dipole, and 1s -> d quadrupole transitions are investigated using two reference systems for which we present original experimental data: alpha-Al2O3 at the Al K edge probed by XRS at room temperature and rutile TiO2 at the Ti K pre-edge probed by XAS at temperatures ranging from 6 to 700 K. Through the latter, this work enlightens the part of the pre-edge peak enhancement due to temperature in the K pre-edge region of 3d transition metal, which is known to be routinely used to determine the concentration, valence or symmetry of the probed element in a given sample. Nuclear thermal fluctuations are taken into account using a method based on density functional theory that consists in averaging spectra over atomic configurations, generated within the harmonic approximation and obeying quantum statistics at finite temperature. Since only a finite number of such configurations are used, the numerically averaged spectra generally lose the symmetry of the equilibrium crystal positions. In this paper, we demonstrate that the physical average has to be symmetric and propose a method to restore the physical angular dependence of the spectra. The approach is successfully applied to investigate the angular dependent XAS spectra in rutile as a function of temperature. The two systems under study allow to draw general conclusions regarding the effect of nuclear quantum fluctuations on the different transition channels available to both core-level spectroscopies.Peer reviewe

In situ characterization of the decomposition behavior of Mg(BH4)(2) by X-ray Raman scattering spectroscopy

We present an in situ study of the thermal decomposition of Mg(BH4)(2) in a hydrogen atmosphere of up to 4 bar and up to 500 degrees C using X-ray Raman scattering spectroscopy at the boron K-edge and the magnesium L2,3-edges. The combination of the fingerprinting analysis of both edges yields detailed quantitative information on the reaction products during decomposition, an issue of crucial importance in determining whether Mg(BH4)(2) can be used as a next-generation hydrogen storage material. This work reveals the formation of reaction intermediate(s) at 300 degrees C, accompanied by a significant hydrogen release without the occurrence of stable boron compounds such as amorphous boron or MgB12H12. At temperatures between 300 degrees C and 400 degrees C, further hydrogen release proceeds via the formation of higher boranes and crystalline MgH2. Above 400 degrees C, decomposition into the constituting elements takes place. Therefore, at moderate temperatures, Mg(BH4)(2) is shown to be a promising high-density hydrogen storage material with great potential for reversible energy storage applications.Peer reviewe

Sars - uusiin uhkiin valmistautumista

Kansainvälisen sars-epidemian aiheuttama toiminta Suomessa antoi arvokasta kokemusta odottamattomien tartuntatautiuhkien torjumiseen ja korosti varautumisen merkitystä. Uusien tutkimustietojen tulkinta, niiden käytäntöön soveltaminen, suositusten ja ohjeiden päivittäminen sekä viestintä yleisölle olivat suuri haaste viranomaisille. Avainasemassa ovat tapausten varhainen tunnistaminen torjuntatoimien käynnistämiseksi, tehokas koordinaatio terveydenhuollon organisaatioiden kesken, hyvä eri hallinnonalojen organisaatioiden välinen yhteistyö ja tiedottaminen. Tartuntatautien käytettävissä olevat resurssit ovat riittämättömiä laajan, äkillisen epidemian torjuntaan ja niitä tulisi selvästi vahvistaa olemassa olevissa organisaatioissa

Compton scattering beyond the impulse approximation

We treat the non-relativistic Compton scattering process in which an incoming photon scatters from an N-electron many-body state to yield an outgoing photon and a recoil electron, without invoking the commonly used frameworks of either the impulse approximation (IA) or the independent particle model (IPM). An expression for the associated triple differential scattering cross section is obtained in terms of Dyson orbitals, which give the overlap amplitudes between the N-electron initial state and the (N-1) electron singly ionized quantum states of the target. We show how in the high energy transfer regime, one can recover from our general formalism the standard IA based formula for the cross section which involves the ground state electron momentum density (EMD) of the initial state. Our formalism will permit the analysis and interpretation of electronic transitions in correlated electron systems via inelastic x-ray scattering (IXS) spectroscopy beyond the constraints of the IA and the IPM.Comment: 7 pages, 1 figur

Lake-size dependency of wind shear and convection as controls on gas exchange

High-frequency physical observations from 40 temperate lakes were used to examine the relative contributions of wind shear (u*) and convection (w*) to turbulence in the surface mixed layer. Seasonal patterns of u* and w* were dissimilar; u* was often highest in the spring, while w * increased throughout the summer to a maximum in early fall. Convection was a larger mixed-layer turbulence source than wind shear (u */w*-1 for lakes* and w* differ in temporal pattern and magnitude across lakes, both convection and wind shear should be considered in future formulations of lake-air gas exchange, especially for small lakes. © 2012 by the American Geophysical Union.Jordan S. Read, David P. Hamilton, Ankur R. Desai, Kevin C. Rose, Sally MacIntyre, John D. Lenters, Robyn L. Smyth, Paul C. Hanson, Jonathan J. Cole, Peter A. Staehr, James A. Rusak, Donald C. Pierson, Justin D. Brookes, Alo Laas, and Chin H. W

Valence band electronic structure of V2O3: identification of V and O bands

We present a comprehensive study of the photon energy dependence of the valence band photoemission yield in the prototype Mott-Hubbard oxide V2O3. The analysis of our experimental results, covering an extended photon energy range (20-6000 eV) and combined with GW calculations, allow us to identify the nature of the orbitals contributing to the total spectral weight at different binding energies, and in particular to locate the V 4s at about 8 eV binding energy. From this comparative analysis we can conclude that the intensity of the quasiparticle photoemission peak, observed close to the Fermi level in the paramagnetic metallic phase upon increasing photon energy, does not have a significant correlation with the intensity variation of the O 2p and V 3d yield, thus confirming that bulk sensitivity is an essential requirement for the detection of this coherent low energy excitation

Dynamical response function in sodium and aluminum from time-dependent density-functional theory

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A Novel 2D Folding Technique for Enhancing Fermi Surface Signatures in the Momentum Density: Application to Compton Scattering Data from an Al-3at%Li Disordered Alloy

We present a novel technique for enhancing Fermi surface (FS) signatures in the 2D distribution obtained after the 3D momentum density in a crystal is projected along a specific direction in momentum space. These results are useful for investigating fermiology via high resolution Compton scattering and positron annihilation spectroscopies. We focus on the particular case of the (110) projection in an fcc crystal where the standard approach based on the use of the Lock-Crisp-West (LCW) folding theorem fails to give a clear FS image due to the strong overlap with FS images obtained through projection from higher Brillouin zones. We show how these superposed FS images can be disentangled by using a selected set of reciprocal lattice vectors in the folding process. The applicability of our partial folding scheme is illustrated by considering Compton spectra from an Al-3at%Li disordered alloy single crystal. For this purpose, high resolution Compton profiles along nine directions in the (110) plane were measured. Corresponding highly accurate theoretical profiles in Al-3at%Li were computed within the local density approximation (LDA)-based Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) first-principles framework. A good level of overall accord between theory and experiment is obtained, some expected discrepancies reflecting electron correlation effects notwithstanding, and the partial folding scheme is shown to yield a clear FS image in the (110) plane in Al-3%Li.Comment: 24 pages, 8 figures, to appear in Phys. Rev.