The development of bright free-electron lasers (FEL) has revolutionized our ability to create and study matter in the high-energy-density (HED) regime. Current diagnostic techniques have been successful in yielding information on fundamental thermodynamic plasma properties, but provide only limited or indirect information on the detailed quantum structure of these systems, and on how it is affected by ionization dynamics. Here we show how the valence electronic structure of solid-density nickel, heated to temperatures of around 10 of eV on femtosecond timescales, can be probed by single-shot resonant inelastic x-ray scattering (RIXS) at the Linac Coherent Light Source FEL. The RIXS spectrum provides a wealth of information on the HED system that goes well beyond what can be extracted from x-ray absorption or emission spectroscopy alone, and is particularly well suited to time-resolved studies of electronic-structure dynamics.
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http://dx.doi.org/10.1103/PhysRevLett.125.195001 | DOI Listing |
Inorg Chem
January 2025
Department of Chemistry, Jadavpur University, Kolkata, West Bengal 700032, India.
Pyrazine (tppz) and 5-sulfosalicylic acid (HSSA) mixed-bridging Cd(II)-CP, {[Cd(HSSA)(tppz)]} (), is highly luminescent, and the emission has been quenched selectively by Al in the presence of other cations, with a limit of detection (LOD) of 43.9 nM (1.18 ppb).
View Article and Find Full Text PDFNPJ Comput Mater
January 2025
Computational Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, Kgs. Lyngby, Denmark.
We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3 transition metals. Specifically, we use density functional theory (DFT) with the PBE and PBE+U approximations to calculate the crystal structure, band gaps, and magnetic parameters of 638 monolayers. Based on a comprehensive comparison to experiments we first establish that the inclusion of the U correction worsens the accuracy for the lattice constants.
View Article and Find Full Text PDFNPJ Comput Mater
January 2025
Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland.
Density-functional theory with extended Hubbard functionals (DFT + + ) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction errors inherent to semi-local functionals which are particularly pronounced in systems with partially-filled d and f electronic states. However, achieving accuracy in this approach hinges upon the accurate determination of the on-site and inter-site Hubbard parameters.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
Aarhus University, iNANO, Department of Chemistry, Langelandsgade 140, 8000, Aarhus C, DENMARK.
Solid-state batteries created from abundant elements, such as calcium, may pave the way for cheaper and safer electrical energy storage. Here we report a new type of solid calcium hydridoborate electrolyte, Ca(BH4)2·2NH2CH3, with a high ionic conductivity of σ(Ca2+) ~ 10-5 S cm-1 at T = 70 °C, which is assigned to a relatively open and flexible structure with apolar moieties and weak dihydrogen bonds that facilitate migration of Ca2+ ions in the solid state. The compound display a low electronic conductivity, providing an ionic transport number close to unity (tion = 0.
View Article and Find Full Text PDFNanoscale
January 2025
School of Chemical Sciences, National Institute of Science Education and Research (NISER), Bhubaneswar, Odisha 752050, India.
The performance of an optoelectronic device is largely dependent on the light harvesting properties of the active material as well as the dynamic behaviour of the photoexcited charge carriers upon absorption of light. Recently, atomically thin two-dimensional transition metal dichalcogenides (2D TMDCs) have garnered attention as highly prospective materials for advanced ultrathin solar cells and other optoelectronic applications, owing to their strong interaction with electromagnetic radiation, substantial optical conductivity, and impressive charge carrier mobility. WSe is one such extremely promising solar energy material.
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