A theoretical investigation of the core hole states of the 2-norbornyl cation

Ca and S K-edge spectra of CaS are calculated by the full-potential Green's function multiple-scattering method, by the FLAPW method and by the finite-difference method. All three techniques lead to similar spectra. Some differences remain close to the edge, both when comparing different calculations with each other and when comparing the calculations with earlier experimental data. Here it is found that using the full potential does not lead to significant improvement over the atomic spheres approximation and that the effect of the core hole can be limited to the photoabsorbing atom alone. Doping CaS with Eu will not affect the Ca and S K-edge XANES of CaS significantly but may give rise to a pre-edge structure not present for clean CaS.

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CORE-HOLE EFFECT IN THE Ce L3 X-RAY ABSORPTION SPECTRA OF CeO2 AND CeFe2: NEW EXAMINATION BY USING RESONANT X-RAY EMISSION SPECTROSCOPY

Modern Physics Letters B ◽

10.1142/s0217984913300123 ◽

2013 ◽

Vol 27 (16) ◽

pp. 1330012 ◽

Cited By ~ 13

Author(s):

A. KOTANI

Keyword(s):

Absorption Spectra ◽

Ground State ◽

Theoretical Calculations ◽

Emission Spectra ◽

Core Hole ◽

Final State ◽

X Ray ◽

The Core ◽

X Ray Absorption ◽

Hole Effect

We consider two different resonant X-ray emission spectra for Ce compounds: Ce 3d to 2p X-ray emission (denoted by 3d-RXES) and valence to 2p X-ray emission (v-RXES), both of which follow the Ce 2p to 5d resonant excitation. We propose that the comparison of the 3d- and v-RXES spectra is a new powerful method of directly detecting the core-hole effect in the final state of Ce L 3 X-ray absorption spectra (XAS). We applied this method to recent experimental RXES spectra for CeO 2 and CeFe 2, and showed unambiguously that the core-hole effect should be essential in the XAS of both materials. This result is confirmed by theoretical calculations, which reproduce well the experimental RXES and XAS spectra. We conclude that the ground state of CeO 2 is in the mixed state of 4f0 and [Formula: see text] configurations, where [Formula: see text] is a ligand hole, instead of a pure 4f0 configuration which was proposed recently by first-principles energy band calculations. Also, we conclude that the double peaks observed in L 3 XAS of CeFe 2 are caused by the 4f0 and 4f1 configurations, which are mixed in the ground state but separated in energy by the large core-hole potential in the final state of XAS.

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The Role of Core Levels in Scintillation Processes

MRS Proceedings ◽

10.1557/proc-348-241 ◽

1994 ◽

Vol 348 ◽

Cited By ~ 1

Author(s):

Andrey N. Belsky ◽

Irina A. Kamenskikh ◽

Andrey N. Vasil'ev ◽

Alexander V. Gektin ◽

Christian Pedrini ◽

...

Keyword(s):

Energy Transfer ◽

Local Perturbation ◽

Correlated Electrons ◽

Strongly Correlated ◽

Core Hole ◽

Auger Decay ◽

The Core ◽

Luminescence Kinetics ◽

Radiation Induced

ABSTRACTThe Auger decay of a core hole results in appearance of several strongly correlated excitations. This excited region strongly polarizes the lattice and thus the defect creation is possible. In all cases the core hole causes the strong local perturbation of electronic and lattice subsystems. The creation of such excited region with mutual relaxation of correlated electrons and holes can result in the increase of the efficiency of energy transfer to activators, acceleration of the luminescence kinetics, and the appearance of radiation-induced luminescence centers.

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A theoretical investigation of the core ionized states of the simple carbenes, CH2, CHF and CF2

Journal of Electron Spectroscopy and Related Phenomena ◽

10.1016/0368-2048(79)80014-6 ◽

1979 ◽

Vol 17 (4) ◽

pp. 237-247 ◽

Cited By ~ 11

Author(s):

David T. Clark ◽

Benjamin J. Cromarty ◽

Antonio Sgamellotti ◽

Martyn F. Guest

Keyword(s):

Theoretical Investigation ◽

The Core

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Analysis of a measurement scheme for ultrafast hole dynamics by few femtosecond resolution X-ray pump–probe Auger spectroscopy

Faraday Discussions ◽

10.1039/c4fd00051j ◽

2014 ◽

Vol 171 ◽

pp. 93-111 ◽

Cited By ~ 13

Author(s):

Bridgette Cooper ◽

Přemysl Kolorenč ◽

Leszek J. Frasinski ◽

Vitali Averbukh ◽

Jon P. Marangos

Keyword(s):

Auger Spectroscopy ◽

X Rays ◽

Core Hole ◽

Pump Probe ◽

X Ray ◽

Molecular Systems ◽

The Core ◽

Probe Delay ◽

Valence Region ◽

Hole Migration

Ultrafast hole dynamics created in molecular systems as a result of sudden ionisation is the focus of much attention in the field of attosecond science. Using the molecule glycine we show through ab initio simulations that the dynamics of a hole, arising from ionisation in the inner valence region, evolves with a timescale appropriate to be measured using X-ray pulses from the current generation of SASE free electron lasers. The examined pump–probe scheme uses X-rays with photon energy below the K edge of carbon (275–280 eV) that will ionise from the inner valence region. A second probe X-ray at the same energy can excite an electron from the core to fill the vacancy in the inner-valence region. The dynamics of the inner valence hole can be tracked by measuring the Auger electrons produced by the subsequent refilling of the core hole as a function of pump–probe delay. We consider the feasibility of the experiment and include numerical simulation to support this analysis. We discuss the potential for all X-ray pump-X-ray probe Auger spectroscopy measurements for tracking hole migration.

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