K-edge X-ray absorption spectra in transition metal oxides beyond the single particle approximation: shake-up many body effects

The near edge structure (XANES) in K-edge X-ray absorption spectroscopy (XAS) is a widely used tool for studying electronic and local structure in materials. The precise interpretation of these spectra with the help of calculations is hence of prime importance, especially for the study of correlated materials which have a complicated electronic structure per se. The single particle approach, for example, has generally limited itself to the dominant dipolar cross-section. It has long been known however that effects beyond this approach should be taken into account, both due to the inadequacy of such calculations when compared to experiment and the presence of shake-up many-body satellites in core-level photoemission spectra of correlated materials. This effect should manifest itself in XANES spectra and the question is firstly how to account for it theoretically and secondly how to verify it experimentally. By using state-of-the-art first principles electronic structure calculations and 1s photoemission measurements we demonstrate that shake-up many-body effects are present in K-edge XAS dipolar spectra of NiO, CoO and CuO at all energy scales. We show that shake-up effects can be included in K-edge XAS spectra in a simple way by convoluting the single-particle first-principles calculations including core-hole effects with the 1s photoemission spectra. We thus describe all features appearing in the XAS dipolar cross-section of NiO and CoO and obtain a dramatic improvement with respect to the single-particle calculation in CuO. These materials being prototype correlated magnetic oxides, our work points to the presence of shake-up effects in K-edge XANES of most correlated transition metal compounds and shows how to account for them, paving the way to a precise understanding of their electronic structure.Comment: 6 pages, 4 picture

Inelastic X-ray Scattering by Electronic Excitations in Solids at High Pressure

Investigating electronic structure and excitations under extreme conditions gives access to a rich variety of phenomena. High pressure typically induces behavior such as magnetic collapse and the insulator-metal transition in 3d transition metals compounds, valence fluctuations or Kondo-like characteristics in $f$-electron systems, and coordination and bonding changes in molecular solids and glasses. This article reviews research concerning electronic excitations in materials under extreme conditions using inelastic x-ray scattering (IXS). IXS is a spectroscopic probe of choice for this study because of its chemical and orbital selectivity and the richness of information it provides. Being an all-photon technique, IXS has a penetration depth compatible with high pressure requirements. Electronic transitions under pressure in 3d transition metals compounds and $f$-electron systems, most of them strongly correlated, are reviewed. Implications for geophysics are mentioned. Since the incident X-ray energy can easily be tuned to absorption edges, resonant IXS, often employed, is discussed at length. Finally studies involving local structure changes and electronic transitions under pressure in materials containing light elements are briefly reviewed.Comment: submitted to Rev. Mod. Phy

CeRu4_4Sn6_6: a strongly correlated material with nontrivial topology

Topological insulators form a novel state of matter that provides new opportunities to create unique quantum phenomena. While the materials used so far are based on semiconductors, recent theoretical studies predict that also strongly correlated systems can show non-trivial topological properties, thereby allowing even the emergence of surface phenomena that are not possible with topological band insulators. From a practical point of view, it is also expected that strong correlations will reduce the disturbing impact of defects or impurities, and at the same increase the Fermi velocities of the topological surface states. The challenge is now to discover such correlated materials. Here, using advanced x-ray spectroscopies in combination with band structure calculations, we infer that CeRu$_4$Sn$_6$ is a strongly correlated material with non-trivial topology.Comment: 10 pages, 6 figures, submitted to Scientific Report

Mismatch repair SNPs and thyroid cancer susceptibility: a potential role for the MSH6 rs1042821 (Gly39Glu) polymorphism

Abstract of the Poster presented at the 3rd ESPT Conference (European Society of Pharmacogenomics and Personalised Therapy / European Society of Pharmacogenomics and Theranostics), 7-9 October 2015, Budapest

Children with mixed developmental language disorder have more insecure patterns of attachment.

Developmental Language disorders (DLD) are developmental disorders that can affect both expressive and receptive language. When severe and persistent, they are often associated with psychiatric comorbidities and poor social outcome. The development of language involves early parent-infant interactions. The quality of these interactions is reflected in the quality of the child's attachment patterns. We hypothesized that children with DLD are at greater risk of insecure attachment, making them more vulnerable to psychiatric comorbidities. Therefore, we investigated the patterns of attachment of children with expressive and mixed expressive- receptive DLD. Forty-six participants, from 4 years 6 months to 7 years 5 months old, 12 with expressive Specific Language Impairment (DLD), and 35 with mixed DLD, were recruited through our learning disorder clinic, and compared to 23 normally developing children aged 3 years and a half. The quality of attachment was measured using the Attachment Stories Completion Task (ASCT) developed by Bretherton. Children with developmental mixed language disorders were significantly less secure and more disorganized than normally developing children. Investigating the quality of attachment in children with DLD in the early stages could be important to adapt therapeutic strategies and to improve their social and psychiatric outcomes later in life

Auger resonant-Raman decay after Xe L-edge photoexcitation

We have investigated resonant Auger decay of xenon following photoexcitation of each of the three L edges under resonant-Raman conditions, which allowed us to characterize several higher Rydberg transitions. Relative intensities for spectator final states reached after L1−, L2−, and L3-edge excitations are studied in detail. Thanks to state-of-the-art experimental arrangements, our results not only reproduce the previously calculated 3d−25d and nd(n>5) state cross sections after L3 excitation, but also allow extracting the 3d−26d spectator state energy position and revealing its resonant behavior, blurred by the insufficient experimental resolution in previous data sets. The 3d−26p and 3d−27p states reached after L1 excitation as well as the 3d−25d and 3d−26d states reached after L2 excitation are also investigated and their relative intensities are reported and compared to ab initio Dirac-Hartree-Fock configuration-interaction calculations. We found the signature of electronic- state-lifetime interference effects between several coherently excited intermediate states, due to large lifetime broadening. Electron recapture processes are also identified above all three photoionization thresholds

Pressure induced high-spin to low-spin transition in FeS evidenced by x-ray emission spectroscopy

We report the observation of the pressure-induced high-spin to low-spin transition in FeS using new high-pressure synchrotron x-ray emission spectroscopy techniques. The transition is evidenced by the disappearance of the low-energy satellite in the Fe K$\beta$ emission spectrum of FeS. Moreover, the phase transition is reversible and closely related to the structural phase transition from a manganese phosphide-like phase to a monoclinic phase. The study opens new opportunities for investigating the electronic properties of materials under pressure.Comment: ReVTeX, 4 pages, 3 figures inserted with epsfig. minor modifications before submission to PR

Credibility and adjustment: gold standards versus currency boards

It is often maintained that currency boards (CBs) and gold standards (GSs) are alike in that they are stringent monetary rules, the two basic features of which are high credibility of monetary authorities and the existence of automatic adjustment (non discretionary) mechanism. This article includes a comparative analysis of these two types of regimes both from the perspective of the sources and mechanisms of generating confidence and credibility, and the elements of operation of the automatic adjustment mechanism. Confidence under the GS is endogenously driven, whereas it is exogenously determined under the CB. CB is a much more asymmetric regime than GS (the adjustment is much to the detriment of peripheral countries) although asymmetry is a typical feature of any monetary regime. The lack of credibility is typical for peripheral countries and cannot be overcome completely even by “hard” monetary regimes.http://deepblue.lib.umich.edu/bitstream/2027.42/40078/3/wp692.pd

Understanding Battery Interfaces by Combined Characterization and Simulation Approaches: Challenges and Perspectives

Driven by the continuous search for improving performances, understanding the phenomena at the electrode/electrolyte interfaces has become an overriding factor for the success of sustainable and efficient battery technologies for mobile and stationary applications. Toward this goal, rapid advances have been made regarding simulations/modeling techniques and characterization approaches, including high-throughput electrochemical measurements coupled with spectroscopies. Focusing on Li-ion batteries, current developments are analyzed in the field as well as future challenges in order to gain a full description of interfacial processes across multiple length/timescales; from charge transfer to migration/diffusion properties and interphases formation, up to and including their stability over the entire battery lifetime. For such complex and interrelated phenomena, developing a unified workflow intimately combining the ensemble of these techniques will be critical to unlocking their full investigative potential. For this paradigm shift in battery design to become reality, it necessitates the implementation of research standards and protocols, underlining the importance of a concerted approach across the community. With this in mind, major collaborative initiatives gathering complementary strengths and skills will be fundamental if societal and environmental imperatives in this domain are to be met