scholarly journals Non-empirical calculation of X-ray magnetic circular dichroism in lanthanide compounds

2019 ◽  
Vol 55 (20) ◽  
pp. 2988-2991 ◽  
Author(s):  
Harry Ramanantoanina ◽  
Michał Studniarek ◽  
Niéli Daffé ◽  
Jan Dreiser
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Ligand Field ◽  
Functional Theory ◽  
X Ray ◽  
Field Density ◽  
Linearly Polarized ◽  
X Ray Absorption

Ligand-field density functional theory is shown to perform well for the calculation of circularly and linearly polarized X-ray absorption spectra.

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 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.

scholarly journals X-ray Dichroisms in Spherical Tensor and Green’s Function Formalism

2021 ◽  
pp. 83-130
Author(s):  
Hebatalla Elnaggar ◽  
Pieter Glatzel ◽  
Marius Retegan ◽  
Christian Brouder ◽  
Amélie Juhin
Keyword(s):  
Density Functional Theory ◽  
Cross Section ◽  
Density Functional ◽  
Ligand Field ◽  
Functional Theory ◽  
X Ray ◽  
Spectroscopic Information ◽  
Pros And Cons ◽  
X Ray Absorption

AbstractIn this book chapter, our goal is to provide experimentalists and theoreticians with an accessible approach to the measurement or calculation of X-ray dichroisms in X-ray absorption spectroscopy (XAS). We start by presenting the key ideas of different calculation methods such as density functional theory (DFT) and ligand-field multiplet (LFM) theory and discuss the pros and cons for each approach. The second part of the chapter is dedicated to the expansion of the XAS cross section using spherical tensors for electric dipole and quadrupole transitions. This expansion enables to identify a set of linearly independent spectra that represent the smallest number of measurements (or calculations) to be performed on a sample, in order to extract all spectroscopic information. Examples of the different dichroic effects which can be expected depending on the type of transitions and on the symmetry of the system are then given.

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