K- and L-edge X-ray absorption spectrum calculations of closed-shell carbon, silicon, germanium, and sulfur compounds using damped four-component density functional response theory

2016 ◽  
Vol 18 (19) ◽  
pp. 13591-13603 ◽  
Author(s):  
Thomas Fransson ◽  
Daria Burdakova ◽  
Patrick Norman
Keyword(s):  
Absorption Spectrum ◽  
Functional Response ◽  
Absorption Spectra ◽  
Silicon Germanium ◽  
Density Functional ◽  
Closed Shell ◽  
Sulfur Compounds ◽  
Response Theory ◽  
X Ray ◽  
X Ray Absorption

X-ray absorption spectra of carbon, silicon, germanium, and sulfur compounds have been investigated by means of damped four-component density functional response theory.

scholarly journals Simulation of X-ray absorption spectra with orthogonality constrained density functional theory

2015 ◽  
Vol 17 (22) ◽  
pp. 14360-14374 ◽  
Author(s):  
Wallace D. Derricotte ◽  
Francesco A. Evangelista
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectrum ◽  
Absorption Spectra ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption

Orthogonality constrained density functional theory is used to predict the near-edge X-ray absorption spectrum of adenine and thymine.

X-Ray Absorption Fine Structure Study in FeTiO3

1997 ◽  
Vol 11 (16n17) ◽  
pp. 745-748 ◽  
Author(s):  
Rebekah Min-Fang Hsu ◽  
Kai-Jan Lin ◽  
Cheng Tien ◽  
Lin-Yan Jang
Keyword(s):  
Absorption Spectrum ◽  
Fine Structure ◽  
Absorption Spectra ◽  
Mixed Valence ◽  
Structure Study ◽  
X Ray ◽  
Xafs Spectroscopy ◽  
Absorption Fine ◽  
Trivalent State ◽  
X Ray Absorption

X-ray absorption fine structure XAFS spectroscopy has been used to determine the valence system for the Fe atom in ilmenite, FeTiO3 . This is the first XAFS data in FeTiO3 to our knowledge. The α- Fe2O3 data served as the standard in determining the ionization of the Fe atom in FeTiO3 . Observation of intensity and k-space are consistent. There was no evidence of mixed valence on comparing the FeTiO3 near edge X-ray absorption spectrum with α- Fe2O3 data. The absorption spectra suggest that iron is in the trivalent state in ilmenite.

scholarly journals Operando XANES from first-principles and its application to iridium oxide

2020 ◽  
Vol 22 (19) ◽  
pp. 10807-10818 ◽  
Author(s):  
Francesco Nattino ◽  
Nicola Marzari
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Applied Potential ◽  
Functional Theory ◽  
X Ray ◽  
Continuum Description ◽  
X Ray Absorption

Density-functional theory calculations augmented with a continuum description of the electrochemical environment are implemented to simulated X-ray absorption spectra as a function of the applied potential.

scholarly journals Half or full core hole in density functional theory X-ray absorption spectrum calculations of water?

2005 ◽  
Vol 7 (15) ◽  
pp. 2854 ◽  
Author(s):  
Matteo Cavalleri ◽  
Michael Odelius ◽  
Dennis Nordlund ◽  
Anders Nilsson ◽  
Lars G. M. Pettersson
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectrum ◽  
Density Functional ◽  
Core Hole ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption ◽  
Full Core ◽  
Theory X

scholarly journals Theoretical Modelling of High-Resolution X-Ray Absorption Spectra at Uranium M4 Edge

MRS Advances ◽  
2018 ◽  
Vol 3 (53) ◽  
pp. 3143-3148 ◽  
Author(s):  
Jindřich Kolorenč ◽  
Kristina O. Kvashnina
Keyword(s):  
High Resolution ◽  
Absorption Spectra ◽  
Density Functional ◽  
Theoretical Modelling ◽  
Functional Theory ◽  
X Ray ◽  
Impurity Model ◽  
The Density Functional Theory ◽  
Anderson Impurity Model ◽  
X Ray Absorption

ABSTRACTWe investigate the origin of satellite features that appear in the high-resolution x-ray absorption spectra measured at the uranium M4 edge in compounds where the uranium atoms are in the U6+ oxidation state. We employ a material-specific Anderson impurity model derived from the electronic structure obtained by the density-functional theory.

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