Nanoscale disorder and local electronic properties ofCaCu3Ti4O12: An integrated study of electron, neutron, and x-ray diffraction, x-ray absorption fine structure, and first-principles calculations

2010 ◽  
Vol 81 (14) ◽  
Author(s):  
Jin-Cheng Zheng ◽  
A. I. Frenkel ◽  
L. Wu ◽  
J. Hanson ◽  
W. Ku ◽  
...  
Keyword(s):  
Fine Structure ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption ◽  
Integrated Study

Local structure ofCuIn3Se5:X-ray absorption fine structure study and first-principles calculations

2003 ◽  
Vol 68 (5) ◽  
Author(s):  
C.-H. Chang ◽  
Su-Huai Wei ◽  
J. W. Johnson ◽  
S. B. Zhang ◽  
N. Leyarovska ◽  
...  
Keyword(s):  
Fine Structure ◽  
First Principles ◽  
Local Structure ◽  
Structure Study ◽  
First Principles Calculations ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption

The structure of Mn-doped tris(8-hydroxyquinoline)gallium by extended x-ray absorption fine structure spectroscopy and first principles calculations

2012 ◽  
Vol 112 (11) ◽  
pp. 113519 ◽  
Author(s):  
Shaojie Fang ◽  
Zhiyong Pang ◽  
Yonghua Du ◽  
Lirong Zheng ◽  
Xijian Zhang ◽  
...  
Keyword(s):  
Fine Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption ◽  
Mn Doped

Behavior of heptavalent technetium in concentrated triflic acid under alpha-irradiation: technetium-triflate complex characterized by X-ray absorption fine structure spectroscopy and DFT

2017 ◽  
Vol 105 (2) ◽  
Author(s):  
Ibtihel Denden ◽  
Jérôme Roques ◽  
Frederic Poineau ◽  
Pier Lorenzo Solari ◽  
Michel L. Schlegel ◽  
...  
Keyword(s):  
Fine Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Triflic Acid ◽  
X Ray ◽  
Xafs Spectroscopy ◽  
Absorption Fine ◽  
X Ray Absorption ◽  
Alpha Irradiation ◽  
Theoretical Results

AbstractThe nature of the Tc species produced after the alpha-irradiation of Tc(VII) in concentrated triflic acid has been investigated by X-ray absoprtion fine structure (XAFS) spectroscopy and first principles calculations. Experimental and theoretical results are consistent with the formation of Tc

scholarly journals New Insights on the Reversible Lithiation Mechanism of TiO2(B) by Operando X-ray Absorption Spectroscopy and X-ray Diffraction Assisted by First-Principles Calculations

2014 ◽  
Vol 118 (47) ◽  
pp. 27210-27218 ◽  
Author(s):  
Marcus Fehse ◽  
Mouna Ben Yahia ◽  
Laure Monconduit ◽  
Frédéric Lemoigno ◽  
Marie-Liesse Doublet ◽  
...  
Keyword(s):  
Absorption Spectroscopy ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
X Ray Absorption
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