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.

scholarly journals Site preference and lattice relaxation around 4dand 5drefractory elements in Ni3Al

2016 ◽  
Vol 23 (1) ◽  
pp. 286-292 ◽  
Author(s):  
Ana Umićević ◽  
Heinz-Eberhard Mahnke ◽  
Jelena Belošević-Čavor ◽  
Božidar Cekić ◽  
Gerhard Schumacher ◽  
...  
Keyword(s):  
Density Functional ◽  
Lattice Relaxation ◽  
Site Preference ◽  
Functional Theory ◽  
X Ray ◽  
Refractory Elements ◽  
The Density Functional Theory ◽  
Ru Doping ◽  
X Ray Absorption ◽  
Theoretical Results

X-ray absorption spectroscopy is employed to investigate site preference and lattice relaxation around Mo, Ru, Hf, W and Re dopants in Ni3Al. The site occupation preference and the measured distances between the refractory elements as dopants and the nearest host atoms are compared with the results ofab initiocalculations within the density functional theory. Combined experimental and theoretical results indicate that Mo, Hf, W and Re atoms reside on the Al sublattice in Ni3Al, while Ru atoms occupy the Ni sublattice. A more pronounced lattice relaxation was detected in the case of Hf and Ru doping, with a strong outward relaxation of the nearest Ni and Al atoms.

High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory

2013 ◽  
Vol 15 (48) ◽  
pp. 20911 ◽  
Author(s):  
Frederico A. Lima ◽  
Ragnar Bjornsson ◽  
Thomas Weyhermüller ◽  
Perumalreddy Chandrasekaran ◽  
Pieter Glatzel ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Resolution ◽  
Absorption Spectroscopy ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption ◽  
Dependent Density

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.

Sign in / Sign up

Export Citation Format

Share Document