Magnetic Circular Dichroism Spectroscopic Studies of Mononuclear Non-Heme Ferrous Model Complexes. Correlation of Excited- and Ground-State Electronic Structure with Geometry

1998 ◽  
Vol 120 (16) ◽  
pp. 3949-3962 ◽  
Author(s):  
Elizabeth G. Pavel ◽  
Nobumasa Kitajima ◽  
Edward I. Solomon
Keyword(s):  
Electronic Structure ◽  
Circular Dichroism ◽  
Ground State ◽  
Magnetic Circular Dichroism ◽  
Spectroscopic Studies ◽  
Model Complexes ◽  
Circular Dichroïsm

Experimental evidence of the ferrimagnetic ground state of Sr 2 FeMoO 6 probed by X-ray magnetic circular dichroism

2002 ◽  
Vol 60 (4) ◽  
pp. 608-614 ◽  
Author(s):  
M Besse ◽  
V Cros ◽  
A Barthélémy ◽  
H Jaffrès ◽  
J Vogel ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Experimental Evidence ◽  
Ground State ◽  
Magnetic Circular Dichroism ◽  
X Ray ◽  
Circular Dichroïsm

Electronic Structure and Magnetic Circular Dichroism Studies of Proton Transfer by Histidine

1992 ◽  
pp. 303-316
Author(s):  
Nancy R. Zhang ◽  
Sharon R. Cutler ◽  
John A. Kroll ◽  
Loyde F. Jones ◽  
Donald D. Shillady
Keyword(s):  
Electronic Structure ◽  
Circular Dichroism ◽  
Proton Transfer ◽  
Magnetic Circular Dichroism ◽  
Circular Dichroïsm

First principles calculations of intersite disorder influence on the electronic structure and X-ray magnetic circular dichroism in CoFeMnSi Heusler alloy

2020 ◽  
Vol 31 (08) ◽  
pp. 2050109
Author(s):  
S. Uba ◽  
A. Bonda ◽  
L. Uba ◽  
L. V. Bekenov ◽  
V. N. Antonov
Keyword(s):  
Electronic Structure ◽  
Circular Dichroism ◽  
First Principles ◽  
Heusler Alloy ◽  
Magnetic Circular Dichroism ◽  
Magnetic Moments ◽  
X Ray ◽  
The Rich ◽  
X Ray Absorption ◽  
Circular Dichroïsm

Electronic structure, X-ray absorption, and magnetic circular dichroism (XMCD) spectra in the CoFeMnSi Heusler alloy were studied from first principles. Fully relativistic Dirac linear muffin-tin orbital band structure method was implemented with various exchange–correlation functionals tested. The supercell approach was used to study the influence of intersite disorder, at the levels of 6.25%, 12.5%, and 25% within transition metal sites, on the XMCD spectra at [Formula: see text] edges and spin polarization (SP) at the Fermi level. It is found that most sensitive to Fe–Mn and Co–Fe disorder are XMCD spectra at [Formula: see text] edges of Fe, while the sensitivity decreases from Mn to Co. It is shown that magnetic moments estimated with the use of magneto-optical (MO) sum rules agree with the ab initio calculated ones to within [Formula: see text], [Formula: see text], and [Formula: see text], for Co, Fe, and Mn, respectively. The calculated SP decreases from 99% for ordered CoFeMnSi alloy, to 96% upon 25% Co–Fe disorder, to 83% for Fe–Mn disorder, and to 42% in the case of Co–Mn disorder. The calculated spectra agree well with the available experimental data. The rich XMCD spectral structures are predicted from first principles at Fe, Co, Mn and Si [Formula: see text] edges.

scholarly journals Ground-state wave function of plutonium in PuSb as determined via x-ray magnetic circular dichroism

2015 ◽  
Vol 91 (3) ◽  
Author(s):  
M. Janoschek ◽  
D. Haskel ◽  
J. Fernandez-Rodriguez ◽  
M. van Veenendaal ◽  
J. Rebizant ◽  
...  
Keyword(s):  
Wave Function ◽  
Circular Dichroism ◽  
Ground State ◽  
Magnetic Circular Dichroism ◽  
Ground State Wave Function ◽  
X Ray ◽  
State Wave ◽  
Circular Dichroïsm
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