Investigation of Electronic Conductivity and Occupancy Sites of Mo Doped into LiFePO4 by ab Initio Calculation and X-ray Absorption Spectroscopy

2008 ◽  
Vol 112 (44) ◽  
pp. 17450-17455 ◽  
Author(s):  
Zhongli Wang ◽  
Shaorui Sun ◽  
Dingguo Xia ◽  
Wangsheng Chu ◽  
Shuo Zhang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Absorption Spectroscopy ◽  
Ab Initio Calculation ◽  
Electronic Conductivity ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Electronic states in oxidized Na CoO2 as revealed by X-ray absorption spectroscopy coupled with ab initio calculation

2018 ◽  
Vol 384 ◽  
pp. 156-159 ◽  
Author(s):  
Hideharu Niwa ◽  
Kazuyuki Higashiyama ◽  
Kaoru Amaha ◽  
Wataru Kobayashi ◽  
Yutaka Moritomo
Keyword(s):  
Ab Initio ◽  
Absorption Spectroscopy ◽  
Ab Initio Calculation ◽  
Electronic States ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations

2014 ◽  
Vol 116 (9) ◽  
pp. 093703 ◽  
Author(s):  
Rafael Sarmiento-Pérez ◽  
Silvana Botti ◽  
Claudia S. Schnohr ◽  
Iver Lauermann ◽  
Angel Rubio ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Absorption Spectroscopy ◽  
X Ray ◽  
X Ray Absorption

X-ray absorption spectroscopy characterization of the interface in capped ZnO nanoparticles

2011 ◽  
Vol 1 (SRMS-7) ◽  
Author(s):  
C. Guglieri ◽  
J. Chaboy
Keyword(s):  
Ab Initio ◽  
Absorption Spectroscopy ◽  
Zno Nanoparticles ◽  
Organic Molecules ◽  
Extensive Study ◽  
X Ray ◽  
X Ray Absorption

We report here an extensive study of the ZnO nanoparticles (NPs) capped with different organic molecules by X-ray absorption spectroscopy (XAS) methods to proceed in the understanding of their unusual magnetism. We have performed a detailed ab initio calculation of the Zn K-edge XAS aimed at determining the influence of the different coordination induced by the capping. The results suggest that the observed differences of the XAS spectra are due to the formation of a well-defined interface between the oxide NPs and the capping molecules. The appearance of magnetism should be related to the modifications induced in the NPs by the surface bonds between Zn and the capping molecule.

Electronic Structure of the Spinel Li4Ti5O12 Studied by ab initio Calculations and X-Ray Absorption Spectroscopy.

ChemInform ◽  
2004 ◽  
Vol 35 (43) ◽  
Author(s):  
Pierre-Emmanuel Lippens ◽  
Manfred Womes ◽  
Pierre Kubiak ◽  
Jean-Claude Jumas ◽  
Josette Olivier-Fourcade
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Absorption Spectroscopy ◽  
X Ray ◽  
X Ray Absorption
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