Unoccupied electronic structure and core-hole effects in the x-ray-absorption spectra ofCu2O

1992 ◽  
Vol 45 (7) ◽  
pp. 3309-3318 ◽  
Author(s):  
M. Grioni ◽  
J. F. van Acker ◽  
M. T. Czyžyk ◽  
J. C. Fuggle
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
Core Hole ◽  
X Ray ◽  
X Ray Absorption

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

Electronic structure of C60F36 studied by quantum-chemical modeling of experimental photoemission and x-ray absorption spectra

2009 ◽  
Vol 130 (1) ◽  
pp. 014704 ◽  
Author(s):  
L. G. Bulusheva ◽  
A. V. Okotrub ◽  
V. V. Shnitov ◽  
V. V. Bryzgalov ◽  
O. V. Boltalina ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
Quantum Chemical ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra

2018 ◽  
Vol 15 (1) ◽  
pp. 477-489 ◽  
Author(s):  
Meiyuan Guo ◽  
Erik Källman ◽  
Rahul V. Pinjari ◽  
Rafael C. Couto ◽  
Lasse Kragh Sørensen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Heme Iron ◽  
X Ray ◽  
Ab Initio Modeling ◽  
X Ray Absorption

Core-hole effects in x-ray-absorption spectra of fullerenes

1999 ◽  
Vol 60 (11) ◽  
pp. 7956-7960 ◽  
Author(s):  
Mats Nyberg ◽  
Yi Luo ◽  
Luciano Triguero ◽  
Lars G. M. Pettersson ◽  
Hans Ågren
Keyword(s):  
Absorption Spectra ◽  
Core Hole ◽  
X Ray ◽  
X Ray Absorption

Bulk and Surface Electronic Structure of GaN Measured Using Angle-Resolved Photoemission, Soft X-ray Emission and Soft X-ray Absorption

1996 ◽  
Vol 449 ◽  
Author(s):  
Kevin E. Smith ◽  
Sarnjeet S Dhesi ◽  
Laurent-C. Duda ◽  
Cristian B Stagarescu ◽  
J. H. Guo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Valence Band ◽  
Absorption Spectra ◽  
Conduction Band ◽  
Brillouin Zone ◽  
Emission Spectra ◽  
Partial Density ◽  
High Symmetry ◽  
X Ray ◽  
X Ray Absorption

ABSTRACTThe electronic structure of thin film wurtzite GaN has been studied using a combination of angle resolved photoemission, soft x-ray absorption and soft x-ray emission spectroscopies. We have measured the bulk valence and conduction band partial density of states by recording Ga L- and N K- x-ray emission and absorption spectra. We compare the x-ray spectra to a recent ab initio calculation and find good overall agreement. The x-ray emission spectra reveal that the top of the valence band is dominated by N 2p states, while the x-ray absorption spectra show the bottom of the conduction band as a mixture of Ga 4s and N 2p states, again in good agreement with theory. However, due to strong dipole selection rules we can also identify weak hybridization between Ga 4s- and N 2p-states in the valence band. Furthermore, a component to the N K-emission appears at approximately 19.5 eV below the valence band maximum and can be identified as due to hybridization between N 2p and Ga 3d states. We report preliminary results of a study of the full dispersion of the bulk valence band states along high symmetry directions of the bulk Brillouin zone as measured using angle resolved photoemission. Finally, we tentatively identify a non-dispersive state at the top of the valence band in parts of the Brillouin zone as a surface state.

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

2013 ◽  
Vol 27 (16) ◽  
pp. 1330012 ◽  
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.

Comparison of the Sn L edge X-ray absorption spectra and the corresponding electronic structure in Sn, SnO, and SnO2

2004 ◽  
Vol 135 (2-3) ◽  
pp. 155-158 ◽  
Author(s):  
Zhenlin Liu ◽  
Katsumi Handa ◽  
Kazuki Kaibuchi ◽  
Yoichi Tanaka ◽  
Jun Kawai
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
X Ray ◽  
X Ray Absorption
Sign in / Sign up

Export Citation Format

Share Document