scholarly journals First Principles Study of Core-hole Effect on Fluorine K-edge X-ray Absorption Spectra of MgF2 and ZnF2

2004 ◽  
Vol 45 (7) ◽  
pp. 1991-1993 ◽  
Author(s):  
Tomoyuki Yamamoto ◽  
Teruyasu Mizoguchi ◽  
Kazuyoshi Tatsumi ◽  
Isao Tanaka ◽  
Hirohiko Adachi ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
First Principles ◽  
Core Hole ◽  
X Ray ◽  
First Principles Study ◽  
X Ray Absorption ◽  
Hole Effect

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.

First-Principles Study of X-Ray Absorption Spectra in NaFeSO4F for Exploring Na-Ion Battery Reactions

2019 ◽  
Vol 88 (12) ◽  
pp. 124709 ◽  
Author(s):  
Hiroyoshi Momida ◽  
Ayuko Kitajou ◽  
Shigeto Okada ◽  
Tamio Oguchi
Keyword(s):  
Absorption Spectra ◽  
First Principles ◽  
X Ray ◽  
First Principles Study ◽  
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

X-ray absorption spectra of graphene from first-principles simulations

2010 ◽  
Vol 82 (15) ◽  
Author(s):  
Weijie Hua ◽  
Bin Gao ◽  
Shuhua Li ◽  
Hans Ågren ◽  
Yi Luo
Keyword(s):  
Absorption Spectra ◽  
First Principles ◽  
X Ray ◽  
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

scholarly journals X-ray Absorption Spectra of Dissolved Polysulfides in Lithium–Sulfur Batteries from First-Principles

2014 ◽  
Vol 5 (9) ◽  
pp. 1547-1551 ◽  
Author(s):  
Tod A. Pascal ◽  
Kevin H. Wujcik ◽  
Juan Velasco-Velez ◽  
Chenghao Wu ◽  
Alexander A. Teran ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
First Principles ◽  
X Ray ◽  
Lithium Sulfur Batteries ◽  
X Ray Absorption ◽  
Lithium Sulfur
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