scholarly journals Interplay between local structure, vibrational and electronic properties on CuO under pressure

2020 ◽  
Vol 22 (42) ◽  
pp. 24299-24309
Author(s):  
Vera Cuartero ◽  
Virginia Monteseguro ◽  
Alberto Otero-de-la-Roza ◽  
Mourad El Idrissi ◽  
Olivier Mathon ◽  
...  
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Properties ◽  
Absorption Spectroscopy ◽  
Local Structure ◽  
X Ray ◽  
X Ray Absorption

X-ray absorption spectroscopy and ab initio calculations unveil the correlation between local, vibrational and electronic structure of CuO under high pressure.

X-ray absorption spectroscopy studies of local structure and electronic properties ofNaxSi136(0

2010 ◽  
Vol 82 (15) ◽  
Author(s):  
Andrew D. Ritchie ◽  
Mark A. MacDonald ◽  
Peng Zhang ◽  
Mary Anne White ◽  
Matt Beekman ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Absorption Spectroscopy ◽  
Local Structure ◽  
X Ray ◽  
X 24 ◽  
Spectroscopy Studies ◽  
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

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

Electronic structure of the spinel Li4Ti5O12 studied by ab initio calculations and X-ray absorption spectroscopy

2004 ◽  
Vol 6 (2) ◽  
pp. 161-166 ◽  
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

scholarly journals Local Structure of V Dopants in TiO2 Nanoparticles: X-ray Absorption Spectroscopy, Including Ab-Initio and Full Potential Simulations

2016 ◽  
Vol 120 (14) ◽  
pp. 7457-7466 ◽  
Author(s):  
Giacomo Rossi ◽  
Marco Calizzi ◽  
Valeria Di Cintio ◽  
Sotirios Magkos ◽  
Lucia Amidani ◽  
...  
Keyword(s):  
Ab Initio ◽  
Tio2 Nanoparticles ◽  
Absorption Spectroscopy ◽  
Local Structure ◽  
Full Potential ◽  
X Ray ◽  
X Ray Absorption

XANES study of vanadium and nitrogen dopants in photocatalytic TiO2 thin films

2018 ◽  
Vol 20 (1) ◽  
pp. 221-231 ◽  
Author(s):  
Zakaria El Koura ◽  
Giacomo Rossi ◽  
Marco Calizzi ◽  
Lucia Amidani ◽  
Luca Pasquini ◽  
...  
Keyword(s):  
Thin Films ◽  
Ab Initio ◽  
Absorption Spectroscopy ◽  
Local Structure ◽  
Tio2 Thin Films ◽  
X Ray ◽  
X Ray Absorption ◽  
Photocatalytic Tio2

X-ray absorption spectroscopy and ab initio simulations unravel the local structure of vanadium and nitrogen dopants in anatase thin films.

Application of In Situ X-ray Absorption Spectroscopy to Study Dilute Chromium Ions in a Molten Chloride Salt

2019 ◽  
Author(s):  
Jisue Moon ◽  
Carter Abney ◽  
Dmitriy Dolzhnikov ◽  
James M. Kurley ◽  
Kevin A. Beyer ◽  
...  
Keyword(s):  
Absorption Spectroscopy ◽  
Local Structure ◽  
Chloride Salt ◽  
X Ray ◽  
Molten Chloride ◽  
Stable Species ◽  
Higher Temperature ◽  
Cr Concentration ◽  
X Ray Absorption

The local structure of dilute CrCl<sub>3</sub> in a molten MgCl<sub>2</sub>:KCl salt was investigated by <i>in situ</i> x-ray absorption spectroscopy (XAS) at temperatures from room temperature to 800<sup>o</sup>C. This constitutes the first experiment where dilute Cr speciation is explored in a molten chloride salt, ostensibly due to the compounding challenges arising from a low Cr concentration in a matrix of heavy absorbers at extreme temperatures. CrCl<sub>3</sub> was confirmed to be the stable species between 200 and 500<sup>o</sup>C, while mobility of metal ions at higher temperature (>700<sup>o</sup>C) prevented confirmation of the local structure.

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