Further findings of X-ray absorption near-edge structure in lithium manganese spinel oxide using first-principles calculations

2014 ◽  
Vol 2 (21) ◽  
pp. 8017-8025 ◽  
Author(s):  
Toyoki Okumura ◽  
Yoichi Yamaguchi ◽  
Masahiro Shikano ◽  
Hironori Kobayashi
Keyword(s):  
First Principles ◽  
Dft Calculation ◽  
Structural Characteristics ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Edge Structure ◽  
X Ray ◽  
Lithium Manganese ◽  
X Ray Absorption ◽  
Lithium Manganese Spinel

DFT calculation reveals that local structural characteristics in lithium manganese spinel oxides such as lithium ion displacement change due to phase transition can be detected from XANES spectra.

scholarly journals Structural relaxations around Ti, Cr and Fe impurities in α-Al2O3probed by x-ray absorption near-edge structure combined with first-principles calculations

2005 ◽  
Vol 17 (36) ◽  
pp. 5467-5480 ◽  
Author(s):  
Emilie Gaudry ◽  
Delphine Cabaret ◽  
Philippe Sainctavit ◽  
Christian Brouder ◽  
Francesco Mauri ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Edge Structure ◽  
X Ray ◽  
X Ray Absorption ◽  
Fe Impurities

Local environment analysis of dopants in ceramics by x-ray absorption near-edge structure with the aid of first-principles calculations

2009 ◽  
Vol 21 (10) ◽  
pp. 104211 ◽  
Author(s):  
Tomoyuki Yamamoto ◽  
Yoshitada Kawashima ◽  
Yasuyuki Kusakabe ◽  
Shigeru Matsuda ◽  
Yutaka Mizuoka ◽  
...  
Keyword(s):  
First Principles ◽  
Local Environment ◽  
First Principles Calculations ◽  
Environment Analysis ◽  
Edge Structure ◽  
X Ray ◽  
X Ray Absorption

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

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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