High multipole transitions in NIXS: Valence and hybridization in 4f systems
R. A. Gordon,Gerald T. Seidler,Timothy T. Fister,Maurits W. Haverkort,George A. Sawatzky,Arata Tanaka,Tsun-Kong Sham +6 more
TLDR
In this article, momentum-transfer dependent non-resonant inelastic X-ray scattering measurements were made at the N4, 5 edges for several rare-earth compounds.Abstract:
Momentum-transfer (q) dependent non-resonant inelastic X-ray scattering measurements were made at the N4, 5 edges for several rare-earth compounds. With increasing q, giant dipole resonances diminish, to be replaced by strong multiplet lines at lower energy transfer. These multiplets result from two different orders of multipole scattering and are distinct for systems with simple 4f0 and 4f1 initial states. A many-body theoretical treatment of the multiplets agrees well with the experimental data on ionic La and Ce phosphate reference compounds. Comparing measurements on CeO2 and CeRh3 to the theory and the phosphates indicates sensitivity to hybridization as observed by a broadening of 4f0-related multiplet features. We expect such strong, non-dipole features to be generic for NIXS from f-electron systems.read more
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Multiplet ligand-field theory using Wannier orbitals
TL;DR: In this article, the authors demonstrate how ab initio cluster calculations including the full Coulomb vertex can be done in the basis of localized Wannier orbitals which describe the low-energy density functional (local-density approximation) band structure of an infinite crystal, e.g., the transition-metal $3d$ and oxygen $2p$ orbitals.
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Multiple-element spectrometer for non-resonant inelastic X-ray spectroscopy of electronic excitations
Roberto Verbeni,Tuomas Pylkkänen,Tuomas Pylkkänen,Simo Huotari,Laura Simonelli,György Vankó,Keith Martel,C. Henriquet,Giulio Monaco +8 more
TL;DR: A multiple-analyser-crystal spectrometer for non-resonant inelastic X-ray scattering spectroscopy installed at beamline ID16 of the European Synchrotron Radiation Facility is presented.
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Planning, performing and analyzing X‐ray Raman scattering experiments
Christoph J. Sahle,Christoph J. Sahle,Alessandro Mirone,Johannes Niskanen,Juho Inkinen,Michael Krisch,Simo Huotari +6 more
TL;DR: A summarising review of data treatment for non-resonant inelastic X-ray scattering data from modern synchrotron-based multi-analyzer spectrometers.
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A high resolution and large solid angle x-ray Raman spectroscopy end-station at the Stanford Synchrotron Radiation Lightsource
Dimosthenis Sokaras,Dennis Nordlund,Tsu-Chien Weng,R. Alonso Mori,P. Velikov,D. Wenger,A. Garachtchenko,M. George,V. Borzenets,B. Johnson,Q. Qian,T. Rabedeau,Uwe Bergmann +12 more
TL;DR: These features exceed the specifications of currently existing relevant instrumentation, opening new opportunities for the routine application of this photon-in/photon-out hard x-ray technique to emerging research in multidisciplinary scientific fields, such as energy-related sciences, material sciences, physical chemistry, etc.
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Nonresonant Inelastic X-Ray Scattering Involving Excitonic Excitations: The Examples of NiO and CoO
TL;DR: An accurate quantitative description based on a local many body approach, beyond local density approximation + Hubbard U approximations is presented, allowing for a determination of the local symmetry of the initial and final states in transition metal and rare earth compounds.
References
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Book
The theory of atomic structure and spectra
TL;DR: In this article, the Slater-Condon theory of atomic structure and spectra is combined with a coherent set of closed-form equations suitable both for computer calculations on cases of arbitrary complexity and for hand calculations for very simple cases.